Mrv0541 02241216322D          

 11 11  0  0  0  0            999 V2000
   -1.0044    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB016128

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)CCCC(C)(O1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3

> <INCHI_KEY>
NETOHYFTCONTDT-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.58575845941921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenyl-2,6,6-trimethyloxane

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.743660821333333

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231371308798424

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.682599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-2,6,6-trimethyloxane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016128

> <GENERIC_NAME>
Dehydroxylinalool 3,7-oxide

$$$$