p-mentha-1,8-dien-carboxylic acid
  Mrv2104 06072104282D          

 12 12  0  0  0  0            999 V2000
    4.8954   -6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099   -7.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099   -5.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099   -8.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243   -8.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -8.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -9.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -8.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001004

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CCC(CC1)C(=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H14O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3,9H,2,4-6H2,1H3,(H,11,12)

> <INCHI_KEY>
ZUCQJOQBPVWZQK-UHFFFAOYNA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9939520085406021

> <JCHEM_AVERAGE_POLARIZABILITY>
18.57786965520366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)prop-2-enoic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.411505250666667

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.78424575355389

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.197500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$