Mrv1652307201900092D
11 10 0 0 0 0 999 V2000
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
5 4 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 6 2 0 0 0 0
9 7 2 0 0 0 0
10 4 1 0 0 0 0
10 6 1 0 0 0 0
11 5 1 0 0 0 0
11 7 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021760
> <DATABASE_NAME>
foodb
> <SMILES>
CC(COC(C)=O)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
> <INCHI_KEY>
MLHOXUWWKVQEJB-UHFFFAOYSA-N
> <FORMULA>
C7H12O4
> <MOLECULAR_WEIGHT>
160.169
> <EXACT_MASS>
160.073558866
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
16.154865651969462
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(acetyloxy)propan-2-yl acetate
> <ALOGPS_LOGP>
0.77
> <JCHEM_LOGP>
0.09014676466666678
> <ALOGPS_LOGS>
-0.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.7022547808313755
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
37.275400000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.25e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
propylene glycol diacetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021760
> <GENERIC_NAME>
Propyleneglycol diacetate
$$$$