[(E)-2-methyl-3-oxopent-1-enyl] acetate

C8H12O3 — CID 2753143

IUPAC[(E)-2-methyl-3-oxopent-1-enyl] acetate
SMILESCCC(=O)/C(C)=C/OC(C)=O
InChIInChI=1S/C8H12O3/c1-4-8(10)6(2)5-11-7(3)9/h5H,4H2,1-3H3/b6-5+
InChIKeyPWKHXOHSZUCSOD-AATRIKPKSA-N
MW156.18 g/mol
LogP1.43
Rot. Bonds3

About [(E)-2-methyl-3-oxopent-1-enyl] acetate

[(E)-2-methyl-3-oxopent-1-enyl] acetate (PubChem CID 2753143) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is [(E)-2-methyl-3-oxopent-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-methyl-3-oxopent-1-enyl] acetate
PubChem CID2753143
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name[(E)-2-methyl-3-oxopent-1-enyl] acetate
SMILESCCC(=O)/C(C)=C/OC(C)=O
InChIInChI=1S/C8H12O3/c1-4-8(10)6(2)5-11-7(3)9/h5H,4H2,1-3H3/b6-5+
InChIKeyPWKHXOHSZUCSOD-AATRIKPKSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-2-methyl-3-oxopent-1-enyl] acetate?
The IUPAC name of [(E)-2-methyl-3-oxopent-1-enyl] acetate (CID 2753143) is [(E)-2-methyl-3-oxopent-1-enyl] acetate.
What is the SMILES notation for [(E)-2-methyl-3-oxopent-1-enyl] acetate?
The canonical SMILES for [(E)-2-methyl-3-oxopent-1-enyl] acetate is CCC(=O)/C(C)=C/OC(C)=O.
What is the InChIKey of [(E)-2-methyl-3-oxopent-1-enyl] acetate?
The InChIKey is PWKHXOHSZUCSOD-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-8(10)6(2)5-11-7(3)9/h5H,4H2,1-3H3/b6-5+.
What are the key properties of [(E)-2-methyl-3-oxopent-1-enyl] acetate?
[(E)-2-methyl-3-oxopent-1-enyl] acetate has a molecular weight of 156.18 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-3-oxopent-1-enyl] acetate is sourced from PubChem (CID 2753143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).