1-[3-(2-phenylethyl)oxiran-2-yl]ethanone

C12H14O2 — CID 12794803

IUPAC1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
SMILESCC(=O)C1OC1CCc1ccccc1
InChIInChI=1S/C12H14O2/c1-9(13)12-11(14-12)8-7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3
InChIKeyVEYGJDLCKIRQQG-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.98
Rot. Bonds4

About 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone

1-[3-(2-phenylethyl)oxiran-2-yl]ethanone (PubChem CID 12794803) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
PubChem CID12794803
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
SMILESCC(=O)C1OC1CCc1ccccc1
InChIInChI=1S/C12H14O2/c1-9(13)12-11(14-12)8-7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3
InChIKeyVEYGJDLCKIRQQG-UHFFFAOYSA-N
XLogP1.98
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl-[3-(2-phenylethyl)oxiran-2-yl]methanone
CID 11021385
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one
CID 101034778
2-methyl-6-(2-phenylethyl)oxane-3,4,5-triol
CID 90704833
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
(2R,3R)-2-(methoxymethyl)-3-(2-phenylethyl)oxirane
CID 131860879
methyl (2S,3S,4R,5R,6S)-3,5-dimethyl-6-(2-phenylethyl)-4-triethylsilyloxyoxane-2-carboxylate
CID 140807471
[(2S,5R,6S)-2-tert-butyl-5-methyl-6-(2-phenylethyl)-1,3-dioxan-4-yl] acetate
CID 10903298
benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
CID 10368186
methyl 2-[(2S,3R,5R)-2,5-bis(2-phenylethyl)oxolan-3-yl]prop-2-enoate
CID 134940795

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone?
The IUPAC name of 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone (CID 12794803) is 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone.
What is the SMILES notation for 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone?
The canonical SMILES for 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone is CC(=O)C1OC1CCc1ccccc1.
What is the InChIKey of 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone?
The InChIKey is VEYGJDLCKIRQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-9(13)12-11(14-12)8-7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3.
What are the key properties of 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone?
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone has a molecular weight of 190.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-phenylethyl)oxiran-2-yl]ethanone is sourced from PubChem (CID 12794803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).