70269318
  -OEChem-05102419252D

 69 69  0     1  0  0  0  0  0999 V2000
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   11.2708   -4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 29  1  0  0  0  0
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  9 39  1  0  0  0  0
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 22 60  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70269318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOCClwBUIuYeA4LwOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40O4/c1-5-7-9-11-13-20(3)28-23-17-22(15-16-25(26)27)18-24(19-23)29-21(4)14-12-10-8-6-2/h15-21H,5-14H2,1-4H3,(H,26,27)/b16-15+

> <PUBCHEM_IUPAC_INCHIKEY>
OYVWYZNJCQFURZ-FOCLMDBBSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
404.29265975

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
404.6

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

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.29265975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  17  3
12  18  3
19  21  8
19  24  8
20  21  8
20  25  8
24  26  8
25  26  8

$$$$