Mrv0541 05061309302D
11 12 0 0 0 0 999 V2000
3.1895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2822 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 -0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 1 1 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 2 1 0 0 0 0
9 3 1 0 0 0 0
10 6 1 0 0 0 0
10 7 1 0 0 0 0
10 9 1 0 0 0 0
11 9 1 0 0 0 0
11 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015984
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CCC2(CC1)OC2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8-4-6-10(7-5-8)9(2,3)11-10/h4H,5-7H2,1-3H3
> <INCHI_KEY>
RTLTXXDTPFWZLO-UHFFFAOYSA-N
> <FORMULA>
C10H16O
> <MOLECULAR_WEIGHT>
152.2334
> <EXACT_MASS>
152.120115134
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.38913237436464
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,2,6-trimethyl-1-oxaspiro[2.5]oct-5-ene
> <ALOGPS_LOGP>
2.92
> <JCHEM_LOGP>
2.254655045
> <ALOGPS_LOGS>
-2.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.248530636712766
> <JCHEM_POLAR_SURFACE_AREA>
12.53
> <JCHEM_REFRACTIVITY>
46.402899999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.01e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,2,6-trimethyl-1-oxaspiro[2.5]oct-5-ene
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB015984
> <GENERIC_NAME>
Terpinolene oxide
$$$$