Mrv1652305271900162D          

 11 10  0  0  0  0            999 V2000
   26.3604  -12.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7893  -11.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0749  -10.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9314  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2169  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5025  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6458  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7879  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3604  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0749  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000711

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)

> <INCHI_KEY>
JKRDADVRIYVCCY-UHFFFAOYSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.007170726296977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxyoctanoic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.828967537

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148892109581

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.422499319236623

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528711914386

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.767799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyoctanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000711

> <GENERIC_NAME>
Hydroxyoctanoic acid

> <SYNONYMS>
2-Hydroxycaprylate; 2-Hydroxycaprylic acid; 2-Hydroxyoctanoate; 2-Hydroxyoctanoic acid; a-Hydroxy-n-caprylate; a-Hydroxy-n-caprylic acid; a-Hydroxycaprylate; a-Hydroxycaprylic acid; a-Hydroxyoctanoate; a-Hydroxyoctanoic acid; alpha-Hydroxy-n-caprylate; alpha-Hydroxy-n-caprylic acid; alpha-Hydroxycaprylate; alpha-Hydroxycaprylic acid; alpha-Hydroxyoctanoate; alpha-Hydroxyoctanoic acid; DL-2-Hydroxycaprylate; DL-2-Hydroxycaprylic acid; DL-2-Hydroxyoctanoate; DL-2-Hydroxyoctanoic acid; Hydroxyoctanoate; Hydroxyoctanoic acid

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