Mrv0541 05061306242D
15 15 0 0 0 0 999 V2000
-1.2807 6.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 5.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 5.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1483 6.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 5.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 6.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 5.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 6.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7206 5.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4351 6.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0428 4.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4553 5.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1496 5.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2358 4.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 5.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
12 2 1 0 0 0 0
12 11 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032211
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC1OCC(C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3
> <INCHI_KEY>
SJLDHKPBFAHHSI-UHFFFAOYSA-N
> <FORMULA>
C13H26O2
> <MOLECULAR_WEIGHT>
214.3443
> <EXACT_MASS>
214.193280076
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
27.777893032592974
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methyl-2-nonyl-1,3-dioxolane
> <ALOGPS_LOGP>
4.22
> <JCHEM_LOGP>
4.411111617
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.042878951001777
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
62.83340000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-nonyl-1,3-dioxolane
> <JCHEM_VEBER_RULE>
1
$$$$