Mrv0541 02241212162D          

 22 22  0  0  0  0            999 V2000
   -3.4989    2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6471    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024093

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCCCCCCCC1OC1CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)

> <INCHI_KEY>
ITTPZDMHCNGAGQ-UHFFFAOYSA-N

> <FORMULA>
C18H34O4

> <MOLECULAR_WEIGHT>
314.4602

> <EXACT_MASS>
314.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68303226098295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.409122929333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325459304675

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9895917433237216

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
87.73519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
9,10-Epoxy-18-hydroxy-octadecanoic acid

> <CAS>
3233-92-9

$$$$