1-[(2S,3R)-3-decyloxiran-2-yl]ethanone

C14H26O2 — CID 101212240

IUPAC1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
SMILESCCCCCCCCCC[C@H]1O[C@@H]1C(C)=O
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-13-14(16-13)12(2)15/h13-14H,3-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyGRIJPISWASAAOL-ZIAGYGMSSA-N
MW226.36 g/mol
LogP3.87
Rot. Bonds10

About 1-[(2S,3R)-3-decyloxiran-2-yl]ethanone

1-[(2S,3R)-3-decyloxiran-2-yl]ethanone (PubChem CID 101212240) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-[(2S,3R)-3-decyloxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
PubChem CID101212240
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
SMILESCCCCCCCCCC[C@H]1O[C@@H]1C(C)=O
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-13-14(16-13)12(2)15/h13-14H,3-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyGRIJPISWASAAOL-ZIAGYGMSSA-N
XLogP3.87
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.87
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'}

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Related Compounds

1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
1-(3-propyloxiran-2-yl)ethanone
CID 11228807
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
CID 135060546
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
(2R,3S)-3-dodecyl-N,N-diethyloxirane-2-carboxamide
CID 10638801
(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide
CID 11288680
3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
CID 174745069
2-hydroxyethyl 3-undecyloxirane-2-carboxylate
CID 101288763
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-decyloxiran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-decyloxiran-2-yl]ethanone (CID 101212240) is 1-[(2S,3R)-3-decyloxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-decyloxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-decyloxiran-2-yl]ethanone is CCCCCCCCCC[C@H]1O[C@@H]1C(C)=O.
What is the InChIKey of 1-[(2S,3R)-3-decyloxiran-2-yl]ethanone?
The InChIKey is GRIJPISWASAAOL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-13-14(16-13)12(2)15/h13-14H,3-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-decyloxiran-2-yl]ethanone?
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone has a molecular weight of 226.36 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-decyloxiran-2-yl]ethanone is sourced from PubChem (CID 101212240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).