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

C10H16O2 — CID 11412599

IUPAC1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]1C1CCCCC1
InChIInChI=1S/C10H16O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h8-10H,2-6H2,1H3/t9-,10-/m1/s1
InChIKeyXKXHNCWRJIOPMU-NXEZZACHSA-N
MW168.24 g/mol
LogP1.92
Rot. Bonds2

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

1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone (PubChem CID 11412599) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone
PubChem CID11412599
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]1C1CCCCC1
InChIInChI=1S/C10H16O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h8-10H,2-6H2,1H3/t9-,10-/m1/s1
InChIKeyXKXHNCWRJIOPMU-NXEZZACHSA-N
XLogP1.92
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone (CID 11412599) is 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone is CC(=O)[C@H]1O[C@@H]1C1CCCCC1.
What is the InChIKey of 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone?
The InChIKey is XKXHNCWRJIOPMU-NXEZZACHSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h8-10H,2-6H2,1H3/t9-,10-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone?
1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone has a molecular weight of 168.24 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-cyclohexyloxiran-2-yl]ethanone is sourced from PubChem (CID 11412599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).