3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one

C8H12O2 — CID 14493052

IUPAC3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1(C)CO1
InChIInChI=1S/C8H12O2/c1-6(2)4-7(9)8(3)5-10-8/h4H,5H2,1-3H3
InChIKeyQCDUVYMMFPSCOV-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds2

About 3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one

3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one (PubChem CID 14493052) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one
PubChem CID14493052
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1(C)CO1
InChIInChI=1S/C8H12O2/c1-6(2)4-7(9)8(3)5-10-8/h4H,5H2,1-3H3
InChIKeyQCDUVYMMFPSCOV-UHFFFAOYSA-N
XLogP1.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Crotonoyl-2-methyloxirane
CID 14196628
1-(3,3-Dimethyloxiran-2-yl)-3-methylbut-2-en-1-one
CID 130027980
3-Methyl-2,3-epoxY-4-keto-hepten-5
CID 14493050
(E)-4-methyl-1-(oxiran-2-yl)pent-2-en-1-one
CID 89002141
(E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one
CID 13288664
(E)-1-[(2R,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one
CID 21597760
(E)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]but-2-en-1-one
CID 23257927
2-Methoxy-2,5-dimethylhex-4-en-3-one
CID 79198324
1-(3,3-Dimethyloxiran-2-yl)-3-methylpenta-2,4-dien-1-one
CID 85757032
2-Ethoxy-2,5-dimethylhex-4-en-3-one
CID 116710178
(2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-one
CID 132987673
(2E,4E)-1-(2-methyloxiran-2-yl)hexa-2,4-dien-1-one
CID 133613733

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one (CID 14493052) is 3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one is CC(C)=CC(=O)C1(C)CO1.
What is the InChIKey of 3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one?
The InChIKey is QCDUVYMMFPSCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6(2)4-7(9)8(3)5-10-8/h4H,5H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one?
3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one has a molecular weight of 140.18 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyloxiran-2-yl)but-2-en-1-one is sourced from PubChem (CID 14493052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).