Mrv2104 06072104332D          

 13 12  0  0  0  0            999 V2000
    1.9422   -2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -2.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -3.2759    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
  2  4  2  0  0  0  0
  4  5  1  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001823

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H16O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)/b8-6+

> <INCHI_KEY>
SSKWMOQUUQAJGV-SOFGYWHQNA-N

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.235

> <EXACT_MASS>
184.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.994452409123172

> <JCHEM_AVERAGE_POLARIZABILITY>
20.362744786785573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.839185051666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.459380911663526

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.746520480504653

> <JCHEM_PKA_STRONGEST_BASIC>
-1.285667256179057

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
51.92380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$