Mrv1572004221605552D
25 24 0 0 0 0 999 V2000
8.7730 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4914 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7769 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0624 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9164 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3480 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6322 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9177 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3467 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2033 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0612 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4888 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7756 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3454 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9190 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7743 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4901 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7743 -5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4901 -5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0599 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 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
10 9 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 7 1 0 0 0 0
15 8 1 0 0 0 0
16 12 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
22 20 2 0 0 0 0
23 21 2 0 0 0 0
24 18 1 0 0 0 0
24 20 1 0 0 0 0
25 19 1 0 0 0 0
25 21 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM009276
> <DATABASE_NAME>
chemdb
> <SMILES>
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-3-5-7-14-18-24-20(22)16-12-10-9-11-13-17-21(23)25-19-15-8-6-4-2/h3-19H2,1-2H3
> <INCHI_KEY>
MJOKHGMXPJXFTG-UHFFFAOYSA-N
> <FORMULA>
C21H40O4
> <MOLECULAR_WEIGHT>
356.547
> <EXACT_MASS>
356.292659768
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
45.99867220967574
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,9-dihexyl nonanedioate
> <ALOGPS_LOGP>
6.90
> <JCHEM_LOGP>
6.542221158999999
> <ALOGPS_LOGS>
-6.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.731697878752267
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
102.23139999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.92e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dihexyl adipate
> <JCHEM_VEBER_RULE>
0
> <NAME>
Dihexyl azelate
> <CAS>
109-31-9
> <SYNONYMS>
1,9-dihexyl nonanedioate; Dihexyl nonanedioate
$$$$