3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one

C11H20O2 — CID 118258170

IUPAC3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one
SMILESCC(C)CC1OC1CC(=O)C(C)C
InChIInChI=1S/C11H20O2/c1-7(2)5-10-11(13-10)6-9(12)8(3)4/h7-8,10-11H,5-6H2,1-4H3
InChIKeySNZOAAJOLZLYCQ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.42
Rot. Bonds5

About 3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one

3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one (PubChem CID 118258170) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one
PubChem CID118258170
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one
SMILESCC(C)CC1OC1CC(=O)C(C)C
InChIInChI=1S/C11H20O2/c1-7(2)5-10-11(13-10)6-9(12)8(3)4/h7-8,10-11H,5-6H2,1-4H3
InChIKeySNZOAAJOLZLYCQ-UHFFFAOYSA-N
XLogP2.42
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.42
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 3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one (CID 118258170) is 3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one is CC(C)CC1OC1CC(=O)C(C)C.
What is the InChIKey of 3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one?
The InChIKey is SNZOAAJOLZLYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-7(2)5-10-11(13-10)6-9(12)8(3)4/h7-8,10-11H,5-6H2,1-4H3.
What are the key properties of 3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one?
3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2-methylpropyl)oxiran-2-yl]butan-2-one is sourced from PubChem (CID 118258170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).