70271696
  -OEChem-05052419542D

 51 51  0     1  0  0  0  0  0999 V2000
    3.7320   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 23  1  0  0  0  0
  3 51  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70271696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOCClwBUIuYeA4BwOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O4/c1-5-7-14(3)22-17-11-16(9-10-19(20)21)12-18(13-17)23-15(4)8-6-2/h9-15H,5-8H2,1-4H3,(H,20,21)/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
JTIVLVHXOPNWOA-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
320.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

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

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  15  8
13  18  8
14  15  8
14  19  8
18  20  8
19  20  8
5  11  3
6  12  3

$$$$