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

C11H20O2 — CID 134931763

IUPAC1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one
SMILESCCCC[C@@H]1O[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-9(13-8)10(12)11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyYUZBVUZBVXMFNK-IUCAKERBSA-N
MW184.28 g/mol
LogP2.56
Rot. Bonds4

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

1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 134931763) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one
PubChem CID134931763
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one
SMILESCCCC[C@@H]1O[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-9(13-8)10(12)11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyYUZBVUZBVXMFNK-IUCAKERBSA-N
XLogP2.56
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.56
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]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one (CID 134931763) is 1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one is CCCC[C@@H]1O[C@@H]1C(=O)C(C)(C)C.
What is the InChIKey of 1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YUZBVUZBVXMFNK-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-7-8-9(13-8)10(12)11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,3S)-3-butyloxiran-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 184.28 g/mol, XLogP of 2.56, 4 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134931763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).