Mrv1652305271900092D
20 20 0 0 0 0 999 V2000
7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 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
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 9 1 0 0 0 0
12 3 1 0 0 0 0
12 4 1 0 0 0 0
12 10 1 0 0 0 0
13 7 2 0 0 0 0
14 8 2 0 0 0 0
14 13 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 2 0 0 0 0
18 16 2 0 0 0 0
19 9 1 0 0 0 0
19 15 1 0 0 0 0
20 10 1 0 0 0 0
20 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004315
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
> <INCHI_KEY>
MGWAVDBGNNKXQV-UHFFFAOYSA-N
> <FORMULA>
C16H22O4
> <MOLECULAR_WEIGHT>
278.3435
> <EXACT_MASS>
278.151809192
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
31.49362123654712
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate
> <ALOGPS_LOGP>
3.98
> <JCHEM_LOGP>
4.468806096000001
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.656120787984938
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
77.597
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.91e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
diisobutyl phthalate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004315
> <GENERIC_NAME>
di-(2-Methylpropyl)-phthalate
$$$$