Geranoate (trans-methyl)
  Mrv2104 06072104182D          
  Mrv0541 01091316342D          
 13 12  0  0  0  0            999 V2000
   -2.4501    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000046

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+

> <INCHI_KEY>
ACOBBFVLNKYODD-CSKARUKUSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.263

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.88338568851474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3,7-dimethylocta-2,6-dienoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.2018852233333335

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.794097333724184

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.818599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl geranate

> <JCHEM_VEBER_RULE>
1

$$$$