[(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate

C12H12O3 — CID 10488404

IUPAC[(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate
SMILESCC(=O)O/C=C(/C)C(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-9(8-15-10(2)13)12(14)11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8-
InChIKeyLXRDHHISBKBVJK-HJWRWDBZSA-N
MW204.22 g/mol
LogP2.34
Rot. Bonds3

About [(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate

[(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate (PubChem CID 10488404) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is [(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate.

Molecular Properties

Compound Name[(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate
PubChem CID10488404
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name[(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate
SMILESCC(=O)O/C=C(/C)C(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-9(8-15-10(2)13)12(14)11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8-
InChIKeyLXRDHHISBKBVJK-HJWRWDBZSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
CID 134395022
2-methyl-1-phenylpent-2-en-1-one
CID 130638834
[(E)-1-methoxy-3-oxo-3-phenylprop-1-en-2-yl] acetate
CID 132538322
(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161
CID 162308474
CID 162308474
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione bromide
CID 86754555
2-methylprop-1-enyl benzoate
CID 10487501

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate?
The IUPAC name of [(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate (CID 10488404) is [(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate.
What is the SMILES notation for [(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate?
The canonical SMILES for [(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate is CC(=O)O/C=C(/C)C(=O)c1ccccc1.
What is the InChIKey of [(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate?
The InChIKey is LXRDHHISBKBVJK-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H12O3/c1-9(8-15-10(2)13)12(14)11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8-.
What are the key properties of [(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate?
[(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate has a molecular weight of 204.22 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate is sourced from PubChem (CID 10488404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).