Mrv0541 02241209262D
13 13 0 0 0 0 999 V2000
-1.6195 -0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 -1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 -1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1972 -1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9874 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1185 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1972 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2244 1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2759 1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 7 1 0 0 0 0
5 6 2 0 0 0 0
5 12 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
9 10 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0038108
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1CCCOC(C1)\C=C/C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C12H20O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3/b7-6-
> <INCHI_KEY>
RLBHQLPVVYXAQJ-SREVYHEPSA-N
> <FORMULA>
C12H20O
> <MOLECULAR_WEIGHT>
180.2866
> <EXACT_MASS>
180.151415262
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
22.116857120532224
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methyl-2-[(1Z)-3-methylbuta-1,3-dien-1-yl]oxepane
> <ALOGPS_LOGP>
4.09
> <JCHEM_LOGP>
3.268097166333334
> <ALOGPS_LOGS>
-3.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.17203513815816
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
57.7376
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.50e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-[(1Z)-3-methylbuta-1,3-dien-1-yl]oxepane
> <JCHEM_VEBER_RULE>
1
$$$$