[1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate

C15H18O5 — CID 163941555

IUPAC[1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate
SMILESCCOC1OC1C(CC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C15H18O5/c1-3-18-15-14(20-15)13(19-10(2)16)9-12(17)11-7-5-4-6-8-11/h4-8,13-15H,3,9H2,1-2H3
InChIKeyRRKRUYHZKBVGHN-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.95
Rot. Bonds7

About [1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate

[1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate (PubChem CID 163941555) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is [1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate
PubChem CID163941555
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name[1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate
SMILESCCOC1OC1C(CC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C15H18O5/c1-3-18-15-14(20-15)13(19-10(2)16)9-12(17)11-7-5-4-6-8-11/h4-8,13-15H,3,9H2,1-2H3
InChIKeyRRKRUYHZKBVGHN-UHFFFAOYSA-N
XLogP1.95
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
(3R)-3-ethoxy-3-hydroxy-1-phenylpropan-1-one
CID 68510519
(2-oxo-1,2-diphenylethyl) acetate;1-phenylpropan-1-one
CID 174950193
phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 22885257
N-[(3R)-3-[(2S,3R,4R)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-3-hydroxypropyl]benzamide
CID 101266359
1-[(2R,3R,4R,5S)-3-benzoyl-5-methyl-4-phenacyloxolan-2-yl]ethyl acetate
CID 11079759
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
1-phenylpropan-1-one;zirconium
CID 173295106
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate?
The IUPAC name of [1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate (CID 163941555) is [1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate.
What is the SMILES notation for [1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate?
The canonical SMILES for [1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate is CCOC1OC1C(CC(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate?
The InChIKey is RRKRUYHZKBVGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-18-15-14(20-15)13(19-10(2)16)9-12(17)11-7-5-4-6-8-11/h4-8,13-15H,3,9H2,1-2H3.
What are the key properties of [1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate?
[1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate has a molecular weight of 278.30 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxyoxiran-2-yl)-3-oxo-3-phenylpropyl] acetate is sourced from PubChem (CID 163941555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).