4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid

C11H16O4 — CID 87339303

IUPAC4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OCC(C)CC
InChIInChI=1S/C11H16O4/c1-4-8(2)7-15-11(14)9(3)5-6-10(12)13/h5-6,8H,3-4,7H2,1-2H3,(H,12,13)
InChIKeyTYACHDJIHLJVRL-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.77
Rot. Bonds6

About 4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid

4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid (PubChem CID 87339303) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
PubChem CID87339303
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OCC(C)CC
InChIInChI=1S/C11H16O4/c1-4-8(2)7-15-11(14)9(3)5-6-10(12)13/h5-6,8H,3-4,7H2,1-2H3,(H,12,13)
InChIKeyTYACHDJIHLJVRL-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid 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-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid?
The IUPAC name of 4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid (CID 87339303) is 4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid.
What is the SMILES notation for 4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid?
The canonical SMILES for 4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid is C=C(C=CC(=O)O)C(=O)OCC(C)CC.
What is the InChIKey of 4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid?
The InChIKey is TYACHDJIHLJVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-8(2)7-15-11(14)9(3)5-6-10(12)13/h5-6,8H,3-4,7H2,1-2H3,(H,12,13).
What are the key properties of 4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid?
4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid is sourced from PubChem (CID 87339303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).