[(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate

C14H16O3 — CID 792882

IUPAC[(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H16O3/c1-11(15)17-14(2,3)13(16)10-9-12-7-5-4-6-8-12/h4-10H,1-3H3/b10-9+
InChIKeyWEZGWFGVKJJUNO-MDZDMXLPSA-N
MW232.28 g/mol
LogP2.61
Rot. Bonds4

About [(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate

[(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate (PubChem CID 792882) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate
PubChem CID792882
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H16O3/c1-11(15)17-14(2,3)13(16)10-9-12-7-5-4-6-8-12/h4-10H,1-3H3/b10-9+
InChIKeyWEZGWFGVKJJUNO-MDZDMXLPSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate?
The IUPAC name of [(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate (CID 792882) is [(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate.
What is the SMILES notation for [(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate?
The canonical SMILES for [(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate is CC(=O)OC(C)(C)C(=O)/C=C/c1ccccc1.
What is the InChIKey of [(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate?
The InChIKey is WEZGWFGVKJJUNO-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H16O3/c1-11(15)17-14(2,3)13(16)10-9-12-7-5-4-6-8-12/h4-10H,1-3H3/b10-9+.
What are the key properties of [(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate?
[(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate has a molecular weight of 232.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-3-oxo-5-phenylpent-4-en-2-yl] acetate is sourced from PubChem (CID 792882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).