[(Z)-2-methyl-4-oxopent-1-enyl] acetate

C8H12O3 — CID 5324873

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

About [(Z)-2-methyl-4-oxopent-1-enyl] acetate

[(Z)-2-methyl-4-oxopent-1-enyl] acetate (PubChem CID 5324873) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is [(Z)-2-methyl-4-oxopent-1-enyl] acetate.

Molecular Properties

Compound Name[(Z)-2-methyl-4-oxopent-1-enyl] acetate
PubChem CID5324873
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name[(Z)-2-methyl-4-oxopent-1-enyl] acetate
SMILESCC(=O)C/C(C)=C\OC(C)=O
InChIInChI=1S/C8H12O3/c1-6(4-7(2)9)5-11-8(3)10/h5H,4H2,1-3H3/b6-5-
InChIKeyNSFALHRHEKUWSU-WAYWQWQTSA-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'}

Analyze [(Z)-2-methyl-4-oxopent-1-enyl] acetate 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 [(Z)-2-methyl-4-oxopent-1-enyl] acetate?
The IUPAC name of [(Z)-2-methyl-4-oxopent-1-enyl] acetate (CID 5324873) is [(Z)-2-methyl-4-oxopent-1-enyl] acetate.
What is the SMILES notation for [(Z)-2-methyl-4-oxopent-1-enyl] acetate?
The canonical SMILES for [(Z)-2-methyl-4-oxopent-1-enyl] acetate is CC(=O)C/C(C)=C\OC(C)=O.
What is the InChIKey of [(Z)-2-methyl-4-oxopent-1-enyl] acetate?
The InChIKey is NSFALHRHEKUWSU-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(4-7(2)9)5-11-8(3)10/h5H,4H2,1-3H3/b6-5-.
What are the key properties of [(Z)-2-methyl-4-oxopent-1-enyl] acetate?
[(Z)-2-methyl-4-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 [(Z)-2-methyl-4-oxopent-1-enyl] acetate is sourced from PubChem (CID 5324873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).