Mrv0541 05061306252D
16 15 0 0 0 0 999 V2000
-0.1657 -6.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0330 -7.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5653 -6.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6139 -5.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 -6.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 -6.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 -6.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 -6.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 -7.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2266 -6.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8503 -7.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6298 -7.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2535 -7.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7857 -6.4302 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
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
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 2 1 0 0 0 0
15 14 1 0 0 0 0
16 3 1 0 0 0 0
16 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032246
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCC(OC)OC
> <INCHI_IDENTIFIER>
InChI=1S/C14H30O2/c1-4-5-6-7-8-9-10-11-12-13-14(15-2)16-3/h14H,4-13H2,1-3H3
> <INCHI_KEY>
AJUWUYJULVYGRA-UHFFFAOYSA-N
> <FORMULA>
C14H30O2
> <MOLECULAR_WEIGHT>
230.3868
> <EXACT_MASS>
230.224580204
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
30.468942806548625
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,1-dimethoxydodecane
> <ALOGPS_LOGP>
5.06
> <JCHEM_LOGP>
5.055198865666667
> <ALOGPS_LOGS>
-5.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.993946512514199
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
69.5856
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.19e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethoxydodecane
> <JCHEM_VEBER_RULE>
0
$$$$