1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one

C9H14O2 — CID 130027980

IUPAC1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1OC1(C)C
InChIInChI=1S/C9H14O2/c1-6(2)5-7(10)8-9(3,4)11-8/h5,8H,1-4H3
InChIKeyVEUVIICAEJUNFV-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds2

About 1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one

1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one (PubChem CID 130027980) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one
PubChem CID130027980
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1OC1(C)C
InChIInChI=1S/C9H14O2/c1-6(2)5-7(10)8-9(3,4)11-8/h5,8H,1-4H3
InChIKeyVEUVIICAEJUNFV-UHFFFAOYSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one (CID 130027980) is 1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)C1OC1(C)C.
What is the InChIKey of 1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one?
The InChIKey is VEUVIICAEJUNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)5-7(10)8-9(3,4)11-8/h5,8H,1-4H3.
What are the key properties of 1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one?
1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyloxiran-2-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 130027980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).