Mrv2104 06072104182D          

 14 13  0  0  0  0            999 V2000
10006.959610006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.675210006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.388810006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.104410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.818010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.533610006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.818010007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.244710006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.530010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.815010006.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.100210006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.385410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.100210007.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.959610007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  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
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000047

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

> <INCHI_KEY>
HIGQPQRQIQDZMP-DHZHZOJOSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.609741514763815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
2.9435087063333336

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434726067085

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.333600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geranyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$