Mrv0541 06191310292D          

 10  9  0  0  0  0            999 V2000
    6.9314   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3603   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036   -3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   -2.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021992

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(\C=C\C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3+

> <INCHI_KEY>
WTMAHJABDOHPDJ-HWKANZROSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.363099287195595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-2-propylpent-3-enoic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.4365294143333327

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.005392001647231

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.3657

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-2-propylpent-3-enoic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
(3E)-2-Propylpent-3-enoic acid

$$$$