chempirical

2-Formylcinnamic acid

C10H8O3CAS 130036-17-8176.17 g/mol

Open in Covalent MOL file
OOHO
AldehydeAlkeneCarboxylic acid

Properties

Molecular formula
C10H8O3
Molar mass
176.17 g/mol
Exact mass
176.0473 Da
logP
1.60Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
130036-17-8
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)O)C=O
InChIKey
ZIUMNQBNEUJSSL-AATRIKPKSA-N
InChI
InChI=1S/C10H8O3/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-7H,(H,12,13)/b6-5+

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Work with 2-Formylcinnamic 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

O-Coumaric acid583-17-564 % similar O-Coumaric acid614-60-864 % similar 3-(2-Bromophenyl)-2-propenoic acid7499-56-164 % similar 2-Methylcinnamic acid2373-76-462 % similar 2-Chlorocinnamic acid3752-25-862 % similar 3-(2-Fluorophenyl)-2-propenoic acid451-69-462 % similar 3-(1-Naphthalenyl)-2-propenoic acid13026-12-560 % similar 2-(2-Carboxyethenyl)benzoic acid612-40-860 % similar

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

Same formula

Phenylsuccinic anhydride1131-15-3 4-Hydroxy-6-methylcoumarin13252-83-0 3-(4-Formylphenyl)-2-propenoic acid23359-08-2 6-Hydroxy-4-methylcoumarin2373-31-1 3-Oxo-1-indancarboxylic acid29427-69-8 Herniarin531-59-9 4-Oxo-4-phenyl-2-butenoic acid583-06-2 4-Methylumbelliferone90-33-5

Elsewhere

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