Mrv2104 10032322332D          

 12 12  0  0  0  0            999 V2000
   13.8031   -9.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034  -10.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5180  -10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3952  -10.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9826  -10.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707   -9.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562  -10.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8463   -9.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -8.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1318  -10.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -9.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7027  -10.0805    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  1  0  0  0  0
  2  5  1  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003088

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(CCC1OC1(C)C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h6,9,11H,4-5,7H2,1-3H3/b8-6+

> <INCHI_KEY>
SWYACUITMIHYDS-SOFGYWHQNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4490436397726732e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
20.287369873418207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-ol

> <JCHEM_LOGP>
1.5236480576666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33003003810148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170448613344123

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
50.019600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$