Mrv0541 05061305422D          

 22 22  0  0  0  0            999 V2000
    7.8592   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025064

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22)

> <INCHI_KEY>
NIMPMJIXSJYVEO-UHFFFAOYSA-N

> <FORMULA>
C19H34O3

> <MOLECULAR_WEIGHT>
310.4715

> <EXACT_MASS>
310.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.512006211398656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.491160506000001

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148888094805

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.091471679711538

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528713156466

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.05519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-2-Hydroxysterculic acid

> <CAS>
14602-38-1

$$$$