Mrv1572004251603052D          

 10  9  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006689

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C(C)C)=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3+

> <INCHI_KEY>
QAOXMQCWUWZZNC-ONEGZZNKSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.144

> <EXACT_MASS>
114.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.400968309495834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-methylpent-2-enoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.6511700486666665

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.124621310903914

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.1145

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl acrylic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-METHYLPENT-2-ENOIC ACID

> <CAS>
10321-71-8

> <SYNONYMS>
4-Methyl-2-pentenoic acid

$$$$