70269325
  -OEChem-05072405502D

 63 63  0     1  0  0  0  0  0999 V2000
    4.5981   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1403   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 27  1  0  0  0  0
  3 63  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 20  1  0  0  0  0
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 14 21  1  0  0  0  0
 14 44  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  2  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70269325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOCClwBUIuYeA4BwOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[3,5-bis(1-methylhexoxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[3,5-di(heptan-2-yloxy)phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[3,5-di(heptan-2-yloxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-[3,5-di(heptan-2-yloxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[3,5-di(heptan-2-yloxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[3,5-bis(1-methylhexoxy)phenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36O4/c1-5-7-9-11-18(3)26-21-15-20(13-14-23(24)25)16-22(17-21)27-19(4)12-10-8-6-2/h13-19H,5-12H2,1-4H3,(H,24,25)/b14-13+

> <PUBCHEM_IUPAC_INCHIKEY>
OWVJSXVMFDHRKF-BUHFOSPRSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
376.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C)OC1=CC(=CC(=C1)C=CC(=O)O)OC(C)CCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C)OC1=CC(=CC(=C1)/C=C/C(=O)O)OC(C)CCCCC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.26135963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  3
17  19  8
17  22  8
18  19  8
18  23  8
22  24  8
23  24  8
9  15  3

$$$$