Mrv1572004191601372D          

 12 11  0  0  0  0            999 V2000
    5.0013   -0.4125    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    4.2868    0.0000    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005313

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CC(=O)CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3

> <INCHI_KEY>
RNJOKCPFLQMDEC-UHFFFAOYSA-N

> <FORMULA>
C7H10O5

> <MOLECULAR_WEIGHT>
174.152

> <EXACT_MASS>
174.052823422

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.270264646816063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-dimethyl 3-oxopentanedioate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.18252481233333323

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.317774453547571

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.984860718293085

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7602695906117924

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
38.4212

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dimethyl 3-oxopentanedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DI-N-ALKYL(C8-C18 FROM COCONUT OIL) DIMETHYL AMMONIUM CHLORIDE

> <CAS>
61789-77-3

> <SYNONYMS>
1,2-Ethanediaminium, N,N'-bis[2-[bis(2-hydroxyethyl)methylammonio]ethyl]-N,N'-bis(2-hydroxyethyl)-N,N'-dimethyl-, tetrachloride; 1,3-Propanediamine, N1,N1-dimethyl-, compd. with .alpha.,.alpha.'-[phosphinicobis(oxy-2,1-ethanediyl)]bis[.omega.-fluoropoly(difluoromethylene)] (1:1); 1,3-Propanediamine, N1,N1-dimethyl-, compd. with .alpha.-fluoro-.omega.-[2-(phosphonooxy)ethyl]poly(difluoromethylene) (2:1); 1,4-Benzenedicarboxylic acid, dimethyl ester, manuf. of, by-products from; 1,4-Cyclohexanedicarboxylic acid, 1,4-dimethyl ester, hydrogenolysis products; 4-Heptanone, 2,6-dimethyl-, hydrogenated, by-products from, distn. residues; 4-HYDROXY-2,3-DIMETHYL-2,4-NONADIENOIC ACID GAMMA LACTONE; Alkyl dimethyl betaine (generic); Benzene, 1,2-dimethyl-, polypropene derivs., sulfonated, potassium salts; Benzene, 1,4-dimethyl-, manuf. of, by-products from, C11-22-distn. residues; Benzenesulfonic acid, dodecyl-, branched, compds. with N1,N1-dimethyl-1,3-propanediamine (2:1); Butanedioic acid, dimethyl ester, polymer with 4-hydroxy-2,2,6,6-tetramethyl-1-piperidineethanol; Cyclohexanamine, N,N-dimethyl-, compd. with .alpha.-isotridecyl-.omega.-hydroxypoly(oxy-1,2-ethanediyl) phosphate; Dialkyl dimethyl ammonium methylcarbonate (generic); Dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate; dimethyl 3-oxoglutarate; Fatty acids, coco, 2,2-dimethyl-1,3-propanediyl esters; Methanamine, N,N-dimethyl-, reaction products with alkylamine-epichlorohydrin polymer, chlorides (PROVISIONAL)&#034;; N,N-dimethyl-1-decanamide; Quaternary ammonium compounds, dicoco alkyldimethyl, chlorides; Quaternary ammonium compounds, N,N,N'-tris(hydroxyethyl)-N,N'-dimethyl- N'-tallow alkyltrimethylenedi-, ethoxylated, dichlorides

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