chempirical

3-Methylcinnamic acid

C10H10O2CAS 14473-89-3162.19 g/mol

Open in Covalent MOL file
OHO
AlkeneCarboxylic acid

Properties

Molecular formula
C10H10O2
Molar mass
162.19 g/mol
Exact mass
162.0681 Da
logP
2.09Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
14473-89-3
SMILES
CC1=CC(=CC=C1)/C=C/C(=O)O
InChIKey
JZINNAKNHHQBOS-AATRIKPKSA-N
InChI
InChI=1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+

Weigh it out

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

Work with 3-Methylcinnamic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-(3-Methylphenyl)-2-propenoic acid3029-79-6Stereo not defined

Similar compounds

(2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-666 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-866 % similar 4-Methylcinnamic acid1866-39-365 % similar (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-664 % similar 3-(3-Chlorophenyl)-2-propenoic acid1866-38-264 % similar (2E)-3-(3-Bromophenyl)-2-propenoic acid14473-91-762 % similar 3-(3-Bromophenyl)-2-propenoic acid32862-97-862 % similar 3-Methoxycinnamic acid17570-26-262 % similar

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

Same formula

γ-Phenyl-γ-butyrolactone1008-76-0 1,4-Diacetylbenzene1009-61-6 Methyl cinnamate103-26-4 Cinnamyl formate104-65-4 α-Methylcinnamic acid1199-77-5 Isosafrole120-58-1 4-Methoxy-2,3-dihydro-1H-inden-1-one13336-31-7 6-Methoxy-1-indanone13623-25-1

Elsewhere

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