Mrv2104 06072104322D          

 13 12  0  0  0  0            999 V2000
    3.4037   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039   -0.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -0.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.5103    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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001819

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H18O3/c1-8(2)5-4-6-10(3,13)7-9(11)12/h5,13H,4,6-7H2,1-3H3,(H,11,12)

> <INCHI_KEY>
BGEHAKLYDDCRJH-UHFFFAOYNA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9923888153388362

> <JCHEM_AVERAGE_POLARIZABILITY>
20.98534575776199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-3,7-dimethyloct-6-enoic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.6312386740000004

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.068338337263562

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.884770881781003

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8945789827321233

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
51.8279

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3,7-dimethyloct-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$