Mrv0541 05061307422D
30 29 0 0 0 0 999 V2000
10.1131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8276 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5421 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2565 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9710 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6855 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3999 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2578 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1157 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012628
> <DATABASE_NAME>
foodb
> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
> <INCHI_IDENTIFIER>
InChI=1S/C28H58O2/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30/h29-30H,1-28H2
> <INCHI_KEY>
MOGIDESHHYPDTP-UHFFFAOYSA-N
> <FORMULA>
C28H58O2
> <MOLECULAR_WEIGHT>
426.7589
> <EXACT_MASS>
426.4436811
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
61.17412208690175
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
octacosane-1,28-diol
> <ALOGPS_LOGP>
9.70
> <JCHEM_LOGP>
10.038291289333333
> <ALOGPS_LOGS>
-7.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.84394282199214
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912294139966564
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
134.48760000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.56e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
octacosane-1,28-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012628
> <GENERIC_NAME>
1,28-Octacosanediol
$$$$