1-methoxy-2-methylpent-1-en-3-one

C7H12O2 — CID 53420220

IUPAC1-methoxy-2-methylpent-1-en-3-one
SMILESCCC(=O)C(C)=COC
InChIInChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h5H,4H2,1-3H3
InChIKeyAIFFWMXMBCHYFL-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds3

About 1-methoxy-2-methylpent-1-en-3-one

1-methoxy-2-methylpent-1-en-3-one (PubChem CID 53420220) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-methoxy-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name1-methoxy-2-methylpent-1-en-3-one
PubChem CID53420220
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-methoxy-2-methylpent-1-en-3-one
SMILESCCC(=O)C(C)=COC
InChIInChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h5H,4H2,1-3H3
InChIKeyAIFFWMXMBCHYFL-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-methoxy-2-methylpent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-methylpent-1-en-3-one?
The IUPAC name of 1-methoxy-2-methylpent-1-en-3-one (CID 53420220) is 1-methoxy-2-methylpent-1-en-3-one.
What is the SMILES notation for 1-methoxy-2-methylpent-1-en-3-one?
The canonical SMILES for 1-methoxy-2-methylpent-1-en-3-one is CCC(=O)C(C)=COC.
What is the InChIKey of 1-methoxy-2-methylpent-1-en-3-one?
The InChIKey is AIFFWMXMBCHYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h5H,4H2,1-3H3.
What are the key properties of 1-methoxy-2-methylpent-1-en-3-one?
1-methoxy-2-methylpent-1-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-methylpent-1-en-3-one is sourced from PubChem (CID 53420220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).