1-(3-propyloxiran-2-yl)ethanone

C7H12O2 — CID 11228807

IUPAC1-(3-propyloxiran-2-yl)ethanone
SMILESCCCC1OC1C(C)=O
InChIInChI=1S/C7H12O2/c1-3-4-6-7(9-6)5(2)8/h6-7H,3-4H2,1-2H3
InChIKeyIHZYAXBRHOYWLM-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.14
Rot. Bonds3

About 1-(3-propyloxiran-2-yl)ethanone

1-(3-propyloxiran-2-yl)ethanone (PubChem CID 11228807) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-(3-propyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-propyloxiran-2-yl)ethanone
PubChem CID11228807
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-(3-propyloxiran-2-yl)ethanone
SMILESCCCC1OC1C(C)=O
InChIInChI=1S/C7H12O2/c1-3-4-6-7(9-6)5(2)8/h6-7H,3-4H2,1-2H3
InChIKeyIHZYAXBRHOYWLM-UHFFFAOYSA-N
XLogP1.14
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240
(3R)-3-propyloxirane-2-carboxylic acid
CID 54567542
2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one
CID 87794598
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol
CID 71423453
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
CID 135060546
(2S,3S)-2-methyl-3-propyloxirane
CID 22844896
1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone
CID 135036762
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079

Frequently Asked Questions

What is the IUPAC name of 1-(3-propyloxiran-2-yl)ethanone?
The IUPAC name of 1-(3-propyloxiran-2-yl)ethanone (CID 11228807) is 1-(3-propyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(3-propyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(3-propyloxiran-2-yl)ethanone is CCCC1OC1C(C)=O.
What is the InChIKey of 1-(3-propyloxiran-2-yl)ethanone?
The InChIKey is IHZYAXBRHOYWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-6-7(9-6)5(2)8/h6-7H,3-4H2,1-2H3.
What are the key properties of 1-(3-propyloxiran-2-yl)ethanone?
1-(3-propyloxiran-2-yl)ethanone has a molecular weight of 128.17 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propyloxiran-2-yl)ethanone is sourced from PubChem (CID 11228807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).