Mrv0541 06191310282D          

 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  2  0  0  0  0
  2  3  1  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>
CHEM021420

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
UMYDNZXEHYSVFY-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.072397254477004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpent-4-enoic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.494463084666667

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.059618424592811

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2932

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-Ene-VPA

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propyl-4-pentenoic acid

> <SYNONYMS>
4-ene-Valproic acid

$$$$