chempirical

3-Phenylglutaric acid

C11H12O4CAS 4165-96-2208.21 g/mol

Open in Covalent MOL file
OOHOHO
Carboxylic acid

Properties

Molecular formula
C11H12O4
Molar mass
208.21 g/mol
Exact mass
208.0736 Da
Melting point
140 °C
logP
1.72Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5

Identifiers

CAS number
4165-96-2
SMILES
O=C(O)CC(CC(=O)O)c1ccccc1
InChIKey
RZOKZOYSUCSPDF-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • Pentanedioic acid, 3-phenyl-
  • Glutaric acid, 3-phenyl-
  • 3-Phenylpentanedioic acid
  • β-Phenylglutaric acid

Work with 3-Phenylglutaric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phenibut1078-21-377 % similar Diphenylpropionic acid606-83-771 % similar 3-Phenylbutyric acid4593-90-267 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-965 % similar 3-(4-Chlorophenyl)pentanedioic acid35271-74-065 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-865 % similar Dl-β-phenylalanine614-19-765 % similar (+)-Phenylsuccinic acid4036-30-063 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl caffeate102-37-4 3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-9 Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8 3,4-Dimethoxycinnamic acid14737-89-4 (2E)-3-(2,4-Dimethoxyphenyl)-2-propenoic acid16909-09-4 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-8 Methyl 4-methoxy-β-oxobenzenepropanoate22027-50-5 Methyl ferulate2309-07-1

Elsewhere

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