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

C10H18O2 — CID 11412630

IUPAC1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone
SMILESCCCCCC[C@H]1O[C@@H]1C(C)=O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-9-10(12-9)8(2)11/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyISBANAVARCNHCE-NXEZZACHSA-N
MW170.25 g/mol
LogP2.31
Rot. Bonds6

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

1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone (PubChem CID 11412630) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone
PubChem CID11412630
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone
SMILESCCCCCC[C@H]1O[C@@H]1C(C)=O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-9-10(12-9)8(2)11/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyISBANAVARCNHCE-NXEZZACHSA-N
XLogP2.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone (CID 11412630) is 1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone is CCCCCC[C@H]1O[C@@H]1C(C)=O.
What is the InChIKey of 1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone?
The InChIKey is ISBANAVARCNHCE-NXEZZACHSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-4-5-6-7-9-10(12-9)8(2)11/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone?
1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone has a molecular weight of 170.25 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-hexyloxiran-2-yl]ethanone is sourced from PubChem (CID 11412630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).