Mrv0541 05061310302D          

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   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
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 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031879

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC1=C(C(=O)OC)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(26)24(22)25(27)28-2/h8-9,18,20-21,26H,3-7,10-17,19H2,1-2H3/b9-8-

> <INCHI_KEY>
ASEOLGYFIXYYFV-HJWRWDBZSA-N

> <FORMULA>
C25H40O3

> <MOLECULAR_WEIGHT>
388.5833

> <EXACT_MASS>
388.297745146

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.906898477709895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoate

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
9.587755831

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.836423956723037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.288560636279585

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
119.83799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate

> <CAS>
111047-31-5

$$$$