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

C8H14O2 — CID 129404941

IUPAC1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]1CC(C)C
InChIInChI=1S/C8H14O2/c1-5(2)4-7-8(10-7)6(3)9/h5,7-8H,4H2,1-3H3/t7-,8-/m1/s1
InChIKeyGMUSNRQNLOBHLE-HTQZYQBOSA-N
MW142.20 g/mol
LogP1.39
Rot. Bonds3

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

1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone (PubChem CID 129404941) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone
PubChem CID129404941
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]1CC(C)C
InChIInChI=1S/C8H14O2/c1-5(2)4-7-8(10-7)6(3)9/h5,7-8H,4H2,1-3H3/t7-,8-/m1/s1
InChIKeyGMUSNRQNLOBHLE-HTQZYQBOSA-N
XLogP1.39
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.39
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-(2-methylpropyl)oxiran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone (CID 129404941) is 1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone is CC(=O)[C@H]1O[C@@H]1CC(C)C.
What is the InChIKey of 1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone?
The InChIKey is GMUSNRQNLOBHLE-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H14O2/c1-5(2)4-7-8(10-7)6(3)9/h5,7-8H,4H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone?
1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone has a molecular weight of 142.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(2-methylpropyl)oxiran-2-yl]ethanone is sourced from PubChem (CID 129404941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).