1-(3,3-dimethyloxiran-2-yl)pentan-1-one

C9H16O2 — CID 546076

IUPAC1-(3,3-dimethyloxiran-2-yl)pentan-1-one
SMILESCCCCC(=O)C1OC1(C)C
InChIInChI=1S/C9H16O2/c1-4-5-6-7(10)8-9(2,3)11-8/h8H,4-6H2,1-3H3
InChIKeyBEADYNJAOBLNBH-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.92
Rot. Bonds4

About 1-(3,3-dimethyloxiran-2-yl)pentan-1-one

1-(3,3-dimethyloxiran-2-yl)pentan-1-one (PubChem CID 546076) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-(3,3-dimethyloxiran-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethyloxiran-2-yl)pentan-1-one
PubChem CID546076
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-(3,3-dimethyloxiran-2-yl)pentan-1-one
SMILESCCCCC(=O)C1OC1(C)C
InChIInChI=1S/C9H16O2/c1-4-5-6-7(10)8-9(2,3)11-8/h8H,4-6H2,1-3H3
InChIKeyBEADYNJAOBLNBH-UHFFFAOYSA-N
XLogP1.92
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.92
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

3,4-Epoxy-2-dodecanone
CID 14701078
3,7-Dimethyl-2,3-epoxyoctanal
CID 129789698
1-[(2S,3R)-3-Pentyloxiran-2-yl]ethanone
CID 15981538
(1S,7S)-7-ethyl-8-oxabicyclo[5.1.0]octan-2-one
CID 44223710
1-(3-Nonyloxiran-2-yl)ethanone
CID 86212848
1-[(2S,3R)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794743
1-[(2S,3R)-3-butyloxiran-2-yl]-2-methylpropan-1-one
CID 134931058
2-Fluoro-1-(2-methyloxiran-2-yl)pentan-1-one
CID 89529598
1-[3-Methyl-2-(trifluoromethyl)oxiran-2-yl]tridecan-1-one
CID 89964780
1-[(2S,3S)-3-pentyloxiran-2-yl]ethanone
CID 11412514
1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone
CID 11412630
Ethanone, 1-[(2R,3S)-3-pentyloxiranyl]-
CID 11788431

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyloxiran-2-yl)pentan-1-one?
The IUPAC name of 1-(3,3-dimethyloxiran-2-yl)pentan-1-one (CID 546076) is 1-(3,3-dimethyloxiran-2-yl)pentan-1-one.
What is the SMILES notation for 1-(3,3-dimethyloxiran-2-yl)pentan-1-one?
The canonical SMILES for 1-(3,3-dimethyloxiran-2-yl)pentan-1-one is CCCCC(=O)C1OC1(C)C.
What is the InChIKey of 1-(3,3-dimethyloxiran-2-yl)pentan-1-one?
The InChIKey is BEADYNJAOBLNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-6-7(10)8-9(2,3)11-8/h8H,4-6H2,1-3H3.
What are the key properties of 1-(3,3-dimethyloxiran-2-yl)pentan-1-one?
1-(3,3-dimethyloxiran-2-yl)pentan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyloxiran-2-yl)pentan-1-one is sourced from PubChem (CID 546076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).