70271973
  -OEChem-05132404472D

 57 57  0     1  0  0  0  0  0999 V2000
    3.7320   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 25  1  0  0  0  0
  3 57  1  0  0  0  0
  4 25  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70271973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOCClwBUIuYeA4BwOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O4/c1-5-7-9-16(3)24-19-13-18(11-12-21(22)23)14-20(15-19)25-17(4)10-8-6-2/h11-17H,5-10H2,1-4H3,(H,22,23)/b12-11+

> <PUBCHEM_IUPAC_INCHIKEY>
DDJIUVOFDYHGAI-VAWYXSNFSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
348.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
348.5

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

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
15  17  8
15  20  8
16  17  8
16  21  8
20  22  8
21  22  8
7  13  3
8  14  3

$$$$