1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one

C19H36O2 — CID 10266604

IUPAC1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one
SMILESCCCCCCCCCC[C@@H]1O[C@@H]1C(=O)CCCC(C)C
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-15-18-19(21-18)17(20)14-12-13-16(2)3/h16,18-19H,4-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyPIJHHFQHBXZOKW-RBUKOAKNSA-N
MW296.50 g/mol
LogP5.68
Rot. Bonds14

About 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one

1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one (PubChem CID 10266604) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one
PubChem CID10266604
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one
SMILESCCCCCCCCCC[C@@H]1O[C@@H]1C(=O)CCCC(C)C
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-15-18-19(21-18)17(20)14-12-13-16(2)3/h16,18-19H,4-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyPIJHHFQHBXZOKW-RBUKOAKNSA-N
XLogP5.68
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-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

3,4-Epoxy-2-dodecanone
CID 14701078
3,7-Dimethyl-2,3-epoxyoctanal
CID 129789698
1-[(2S,3R)-3-Pentyloxiran-2-yl]ethanone
CID 15981538
1-(3-Nonyloxiran-2-yl)ethanone
CID 86212848
1-[(2S,3R)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794743
1-(3-Dodecyloxiran-2-yl)ethanone
CID 90977884
1-[(2S,3R)-3-butyloxiran-2-yl]-2-methylpropan-1-one
CID 134931058
3-Hexadecanoyloxirane-2-carbonyl fluoride
CID 89750128
1-[3-Methyl-2-(trifluoromethyl)oxiran-2-yl]tridecan-1-one
CID 89964780
6-Fluoro-2-methyl-7-(7-oxo-8-propan-2-yloxyoctoxy)heptan-3-one
CID 157179330
3-Methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde
CID 15344155
1-[(2S,3S)-3-pentyloxiran-2-yl]ethanone
CID 11412514

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one?
The IUPAC name of 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one (CID 10266604) is 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one is CCCCCCCCCC[C@@H]1O[C@@H]1C(=O)CCCC(C)C.
What is the InChIKey of 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one?
The InChIKey is PIJHHFQHBXZOKW-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-15-18-19(21-18)17(20)14-12-13-16(2)3/h16,18-19H,4-15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one?
1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one has a molecular weight of 296.50 g/mol, XLogP of 5.68, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-decyloxiran-2-yl]-5-methylhexan-1-one is sourced from PubChem (CID 10266604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).