Mrv0541 02241207452D          

 10  9  0  0  0  0            999 V2000
   -2.1443   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    1.2367    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  2  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
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007713

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)/b5-4+

> <INCHI_KEY>
PFHBCQFBHMBAMC-SNAWJCMRSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.5992858159195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-oct-4-enoic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.3381118009999997

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.108221719731401

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.3922

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-oct-4-enoic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
TRANS-4-OCTENOIC ACID

> <CAS>
18776-92-6

> <SYNONYMS>
4E-Octenoic acid

$$$$