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Showing structure for FDB022284 (Monomethyl glutaric acid)
Monomethyl glutarate.mol Mrv1652305271900222D 10 9 0 0 0 0 999 V2000 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 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 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > <DATABASE_ID> FDB022284 > <DATABASE_NAME> foodb > <SMILES> COC(=O)CCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) > <INCHI_KEY> IBMRTYCHDPMBFN-UHFFFAOYSA-N > <FORMULA> C6H10O4 > <MOLECULAR_WEIGHT> 146.1412 > <EXACT_MASS> 146.057908808 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 20 > <JCHEM_AVERAGE_POLARIZABILITY> 14.313992553637142 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-methoxy-5-oxopentanoic acid > <ALOGPS_LOGP> 0.19 > <JCHEM_LOGP> 0.19197975366666636 > <ALOGPS_LOGS> -0.40 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.218306175572683 > <JCHEM_PKA_STRONGEST_BASIC> -7.024135860366669 > <JCHEM_POLAR_SURFACE_AREA> 63.60000000000001 > <JCHEM_REFRACTIVITY> 32.9071 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.76e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> glutaric acid monomethyl ester > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB022284 (Monomethyl glutaric acid)