4-ethoxy-2-methylbut-1-en-1-one

C7H12O2 — CID 57043969

IUPAC4-ethoxy-2-methylbut-1-en-1-one
SMILESCCOCCC(C)=C=O
InChIInChI=1S/C7H12O2/c1-3-9-5-4-7(2)6-8/h3-5H2,1-2H3
InChIKeyFAHKKCGFHLFLES-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.19
Rot. Bonds4

About 4-ethoxy-2-methylbut-1-en-1-one

4-ethoxy-2-methylbut-1-en-1-one (PubChem CID 57043969) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4-ethoxy-2-methylbut-1-en-1-one.

Molecular Properties

Compound Name4-ethoxy-2-methylbut-1-en-1-one
PubChem CID57043969
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4-ethoxy-2-methylbut-1-en-1-one
SMILESCCOCCC(C)=C=O
InChIInChI=1S/C7H12O2/c1-3-9-5-4-7(2)6-8/h3-5H2,1-2H3
InChIKeyFAHKKCGFHLFLES-UHFFFAOYSA-N
XLogP1.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze 4-ethoxy-2-methylbut-1-en-1-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 4-ethoxy-2-methylbut-1-en-1-one?
The IUPAC name of 4-ethoxy-2-methylbut-1-en-1-one (CID 57043969) is 4-ethoxy-2-methylbut-1-en-1-one.
What is the SMILES notation for 4-ethoxy-2-methylbut-1-en-1-one?
The canonical SMILES for 4-ethoxy-2-methylbut-1-en-1-one is CCOCCC(C)=C=O.
What is the InChIKey of 4-ethoxy-2-methylbut-1-en-1-one?
The InChIKey is FAHKKCGFHLFLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-9-5-4-7(2)6-8/h3-5H2,1-2H3.
What are the key properties of 4-ethoxy-2-methylbut-1-en-1-one?
4-ethoxy-2-methylbut-1-en-1-one has a molecular weight of 128.17 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methylbut-1-en-1-one is sourced from PubChem (CID 57043969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).