methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate

C9H10O3 — CID 134893328

IUPACmethyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate
SMILESC=C(C)/C=C(\C=C=O)C(=O)OC
InChIInChI=1S/C9H10O3/c1-7(2)6-8(4-5-10)9(11)12-3/h4,6H,1H2,2-3H3/b8-6+
InChIKeyLJJQPOAHMKVCTF-SOFGYWHQSA-N
MW166.18 g/mol
LogP1.05
Rot. Bonds3

About methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate

methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate (PubChem CID 134893328) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate
PubChem CID134893328
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namemethyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate
SMILESC=C(C)/C=C(\C=C=O)C(=O)OC
InChIInChI=1S/C9H10O3/c1-7(2)6-8(4-5-10)9(11)12-3/h4,6H,1H2,2-3H3/b8-6+
InChIKeyLJJQPOAHMKVCTF-SOFGYWHQSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate 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 methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate?
The IUPAC name of methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate (CID 134893328) is methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate is C=C(C)/C=C(\C=C=O)C(=O)OC.
What is the InChIKey of methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate?
The InChIKey is LJJQPOAHMKVCTF-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H10O3/c1-7(2)6-8(4-5-10)9(11)12-3/h4,6H,1H2,2-3H3/b8-6+.
What are the key properties of methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate?
methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate has a molecular weight of 166.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate is sourced from PubChem (CID 134893328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).