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

C9H16O2 — CID 15981538

IUPAC1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
SMILESCCCCC[C@H]1O[C@@H]1C(C)=O
InChIInChI=1S/C9H16O2/c1-3-4-5-6-8-9(11-8)7(2)10/h8-9H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyQSBATKPBRAWDHQ-RKDXNWHRSA-N
MW156.23 g/mol
LogP1.92
Rot. Bonds5

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

1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone (PubChem CID 15981538) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is 1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
PubChem CID15981538
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
SMILESCCCCC[C@H]1O[C@@H]1C(C)=O
InChIInChI=1S/C9H16O2/c1-3-4-5-6-8-9(11-8)7(2)10/h8-9H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyQSBATKPBRAWDHQ-RKDXNWHRSA-N
XLogP1.92
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 51.92
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-decyloxiran-2-yl]ethanone
CID 101212240
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
1-[(4S,5R)-5-butyl-2-oxo-1,3,2-dioxathiolan-4-yl]ethanone
CID 135036762
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone (CID 15981538) is 1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone is CCCCC[C@H]1O[C@@H]1C(C)=O.
What is the InChIKey of 1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone?
The InChIKey is QSBATKPBRAWDHQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-6-8-9(11-8)7(2)10/h8-9H,3-6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone?
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone has a molecular weight of 156.23 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone is sourced from PubChem (CID 15981538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).