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2D Structure
Also known as: Cinnamyl 3-oxobutanoate, 57582-46-4, Einecs 260-826-4, [(e)-3-phenylprop-2-enyl] 3-oxobutanoate, (e)-cinnamyl3-oxobutanoate, 3-oxobutyric acid cinnamyl ester
Molecular Formula
C13H14O3
Molecular Weight
218.25  g/mol
InChI Key
BDCAQAAKRKWXFW-VMPITWQZSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(E)-3-phenylprop-2-enyl] 3-oxobutanoate
2.1.2 InChI
InChI=1S/C13H14O3/c1-11(14)10-13(15)16-9-5-8-12-6-3-2-4-7-12/h2-8H,9-10H2,1H3/b8-5+
2.1.3 InChI Key
BDCAQAAKRKWXFW-VMPITWQZSA-N
2.1.4 Canonical SMILES
CC(=O)CC(=O)OCC=CC1=CC=CC=C1
2.1.5 Isomeric SMILES
CC(=O)CC(=O)OC/C=C/C1=CC=CC=C1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Cinnamyl 3-oxobutanoate

2. 57582-46-4

3. Einecs 260-826-4

4. [(e)-3-phenylprop-2-enyl] 3-oxobutanoate

5. (e)-cinnamyl3-oxobutanoate

6. 3-oxobutyric Acid Cinnamyl Ester

7. 3-phenyl-2-propenyl-3-oxobutanoate

8. Akos015901653

9. Acetoacetic Acid 3-phenyl-2-propenyl Ester

10. Butanoic Acid, 3-oxo-, 3-phenyl-2-propenyl Ester

11. (2e)-3-phenylprop-2-en-1-yl 3-oxobutanoate

2.3 Create Date
2006-05-04
3 Chemical and Physical Properties
Molecular Weight 218.25 g/mol
Molecular Formula C13H14O3
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area43.4
Heavy Atom Count16
Formal Charge0
Complexity262
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1