Mrv0541 05061308512D
14 14 0 0 0 0 999 V2000
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0640 3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 2.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 2.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 1.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
9 2 1 0 0 0 0
10 5 1 0 0 0 0
10 8 1 0 0 0 0
11 3 1 0 0 0 0
11 6 1 0 0 0 0
11 8 1 0 0 0 0
12 9 2 0 0 0 0
13 7 1 0 0 0 0
13 10 1 0 0 0 0
14 9 1 0 0 0 0
14 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036029
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC1CC(C)(CCO1)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3
> <INCHI_KEY>
GURYYNWDVKXZAT-UHFFFAOYSA-N
> <FORMULA>
C11H20O3
> <MOLECULAR_WEIGHT>
200.2747
> <EXACT_MASS>
200.141244506
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
22.867507336155484
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methyl-2-propyloxan-4-yl acetate
> <ALOGPS_LOGP>
2.59
> <JCHEM_LOGP>
1.547977190999999
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.145377009329506
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
54.07030000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-propyloxan-4-yl acetate
> <JCHEM_VEBER_RULE>
1
$$$$