Mrv0541 02241212572D
12 12 0 0 0 0 999 V2000
-3.3884 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3884 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6739 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6739 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9759 2.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3884 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6739 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6739 -0.5304 0.0000 O 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
3 4 1 0 0 0 0
5 6 2 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
4 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302372
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(O)(CCC1OC1(C)C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3
> <INCHI_KEY>
SATQWIIUJKWZNO-UHFFFAOYSA-N
> <FORMULA>
C10H18O2
> <MOLECULAR_WEIGHT>
170.2487
> <EXACT_MASS>
170.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
19.93579278240216
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol
> <ALOGPS_LOGP>
1.95
> <JCHEM_LOGP>
1.6687572143333338
> <ALOGPS_LOGS>
-2.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.703762290336797
> <JCHEM_PKA_STRONGEST_BASIC>
-2.928374374206684
> <JCHEM_POLAR_SURFACE_AREA>
32.76
> <JCHEM_REFRACTIVITY>
49.0441
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol
> <JCHEM_VEBER_RULE>
1
$$$$