1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one

C10H18O2 — CID 134993253

IUPAC1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one
SMILESCCCC[C@@H]1O[C@@H]1C(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-4-5-6-8-10(12-8)9(11)7(2)3/h7-8,10H,4-6H2,1-3H3/t8-,10-/m0/s1
InChIKeySSOCNNUZRNHTIQ-WPRPVWTQSA-N
MW170.25 g/mol
LogP2.17
Rot. Bonds5

About 1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one

1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one (PubChem CID 134993253) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one
PubChem CID134993253
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one
SMILESCCCC[C@@H]1O[C@@H]1C(=O)C(C)C
InChIInChI=1S/C10H18O2/c1-4-5-6-8-10(12-8)9(11)7(2)3/h7-8,10H,4-6H2,1-3H3/t8-,10-/m0/s1
InChIKeySSOCNNUZRNHTIQ-WPRPVWTQSA-N
XLogP2.17
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.17
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,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one (CID 134993253) is 1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one is CCCC[C@@H]1O[C@@H]1C(=O)C(C)C.
What is the InChIKey of 1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one?
The InChIKey is SSOCNNUZRNHTIQ-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-6-8-10(12-8)9(11)7(2)3/h7-8,10H,4-6H2,1-3H3/t8-,10-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one?
1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one has a molecular weight of 170.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-butyloxiran-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 134993253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).