(1-oxo-1-phenylhex-4-en-2-yl) acetate

C14H16O3 — CID 70447043

IUPAC(1-oxo-1-phenylhex-4-en-2-yl) acetate
SMILESCC=CCC(OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-3-4-10-13(17-11(2)15)14(16)12-8-6-5-7-9-12/h3-9,13H,10H2,1-2H3
InChIKeyCWSNAUNCNIFJDG-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.77
Rot. Bonds5

About (1-oxo-1-phenylhex-4-en-2-yl) acetate

(1-oxo-1-phenylhex-4-en-2-yl) acetate (PubChem CID 70447043) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1-oxo-1-phenylhex-4-en-2-yl) acetate.

Molecular Properties

Compound Name(1-oxo-1-phenylhex-4-en-2-yl) acetate
PubChem CID70447043
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1-oxo-1-phenylhex-4-en-2-yl) acetate
SMILESCC=CCC(OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-3-4-10-13(17-11(2)15)14(16)12-8-6-5-7-9-12/h3-9,13H,10H2,1-2H3
InChIKeyCWSNAUNCNIFJDG-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799
[(E)-1-oxo-1-phenylhept-3-en-2-yl] acetate
CID 15652317
[(2S)-1-(4-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl] acetate
CID 15421892
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
(Z)-3-phenylhept-5-en-2-one
CID 5363833
1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate
CID 177424890
2,3-dimethoxy-1-phenylpropan-1-one
CID 90073170
3-bromo-2-methoxy-1-phenylpropan-1-one
CID 14063307
[(E)-but-2-enyl] benzoate
CID 5352600
(1-phenyl-1-sulfanylidenepropan-2-yl) acetate
CID 173407900
[(E,2R)-5-methyl-4-phenylhex-3-en-2-yl] acetate
CID 11481678
(2-oxo-1,2-diphenylethyl) acetate;1-phenylpropan-1-one
CID 174950193

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylhex-4-en-2-yl) acetate?
The IUPAC name of (1-oxo-1-phenylhex-4-en-2-yl) acetate (CID 70447043) is (1-oxo-1-phenylhex-4-en-2-yl) acetate.
What is the SMILES notation for (1-oxo-1-phenylhex-4-en-2-yl) acetate?
The canonical SMILES for (1-oxo-1-phenylhex-4-en-2-yl) acetate is CC=CCC(OC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylhex-4-en-2-yl) acetate?
The InChIKey is CWSNAUNCNIFJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-4-10-13(17-11(2)15)14(16)12-8-6-5-7-9-12/h3-9,13H,10H2,1-2H3.
What are the key properties of (1-oxo-1-phenylhex-4-en-2-yl) acetate?
(1-oxo-1-phenylhex-4-en-2-yl) acetate has a molecular weight of 232.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylhex-4-en-2-yl) acetate is sourced from PubChem (CID 70447043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).