[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate

C14H16O3 — CID 14318947

IUPAC[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C14H16O3/c1-11(12(2)15)14(16)17-10-6-9-13-7-4-3-5-8-13/h3-9,11H,10H2,1-2H3/b9-6+
InChIKeyMIYOPFRHWWMRQJ-RMKNXTFCSA-N
MW232.28 g/mol
LogP2.47
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate

[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate (PubChem CID 14318947) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
PubChem CID14318947
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C14H16O3/c1-11(12(2)15)14(16)17-10-6-9-13-7-4-3-5-8-13/h3-9,11H,10H2,1-2H3/b9-6+
InChIKeyMIYOPFRHWWMRQJ-RMKNXTFCSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
CID 11086061
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 6614432
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(E)-3-(3-methylbut-1-en-2-yloxy)prop-1-enyl]benzene
CID 145420997
[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
CID 25170861
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate (CID 14318947) is [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate is CC(=O)C(C)C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate?
The InChIKey is MIYOPFRHWWMRQJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H16O3/c1-11(12(2)15)14(16)17-10-6-9-13-7-4-3-5-8-13/h3-9,11H,10H2,1-2H3/b9-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate?
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate has a molecular weight of 232.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate is sourced from PubChem (CID 14318947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).