3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one

C7H12O2 — CID 10953524

IUPAC3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one
SMILESCC(C)CC(=O)[C@@H]1CO1
InChIInChI=1S/C7H12O2/c1-5(2)3-6(8)7-4-9-7/h5,7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyHJDFLDJFIWLBQY-ZETCQYMHSA-N
MW128.17 g/mol
LogP1.00
Rot. Bonds3

About 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one

3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one (PubChem CID 10953524) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one
PubChem CID10953524
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one
SMILESCC(C)CC(=O)[C@@H]1CO1
InChIInChI=1S/C7H12O2/c1-5(2)3-6(8)7-4-9-7/h5,7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyHJDFLDJFIWLBQY-ZETCQYMHSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one 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

3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782
4-hydroxy-1-(oxiran-2-yl)pentane-1,3-dione
CID 88558330
(5S)-5-(3-methylbutanoyl)oxolan-2-one
CID 157301078
1,6-bis(oxiran-2-yl)hexane-1,6-dione
CID 88967931
(6R)-6-(3-methylbutanoyl)oxan-2-one
CID 157301081
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
1-(5,6-dihydroxy-2-oxabicyclo[2.2.1]heptan-3-yl)-3-methylbutan-1-one
CID 18669586
4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
CID 137402187
2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid
CID 115094695
1-[4-(ethylamino)oxolan-3-yl]-3-methylbutan-1-one
CID 116587978
3-methyl-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-one
CID 165456674

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one (CID 10953524) is 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one is CC(C)CC(=O)[C@@H]1CO1.
What is the InChIKey of 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one?
The InChIKey is HJDFLDJFIWLBQY-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O2/c1-5(2)3-6(8)7-4-9-7/h5,7H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one?
3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one has a molecular weight of 128.17 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one is sourced from PubChem (CID 10953524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).