[(E)-3-methyl-4-oxobut-2-enyl] acetate

C7H10O3 — CID 6365337

IUPAC[(E)-3-methyl-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C=O
InChIInChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3/b6-3+
InChIKeyLPDDKAJRWGPGSI-ZZXKWVIFSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds3

About [(E)-3-methyl-4-oxobut-2-enyl] acetate

[(E)-3-methyl-4-oxobut-2-enyl] acetate (PubChem CID 6365337) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is [(E)-3-methyl-4-oxobut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-methyl-4-oxobut-2-enyl] acetate
PubChem CID6365337
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name[(E)-3-methyl-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C=O
InChIInChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3/b6-3+
InChIKeyLPDDKAJRWGPGSI-ZZXKWVIFSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-4-oxobut-2-enyl] acetate?
The IUPAC name of [(E)-3-methyl-4-oxobut-2-enyl] acetate (CID 6365337) is [(E)-3-methyl-4-oxobut-2-enyl] acetate.
What is the SMILES notation for [(E)-3-methyl-4-oxobut-2-enyl] acetate?
The canonical SMILES for [(E)-3-methyl-4-oxobut-2-enyl] acetate is CC(=O)OC/C=C(\C)C=O.
What is the InChIKey of [(E)-3-methyl-4-oxobut-2-enyl] acetate?
The InChIKey is LPDDKAJRWGPGSI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3/b6-3+.
What are the key properties of [(E)-3-methyl-4-oxobut-2-enyl] acetate?
[(E)-3-methyl-4-oxobut-2-enyl] acetate has a molecular weight of 142.15 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-4-oxobut-2-enyl] acetate is sourced from PubChem (CID 6365337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).