5-methoxycarbonylnona-2,4-dienoic acid

C11H16O4 — CID 87458143

IUPAC5-methoxycarbonylnona-2,4-dienoic acid
SMILESCCCCC(=CC=CC(=O)O)C(=O)OC
InChIInChI=1S/C11H16O4/c1-3-4-6-9(11(14)15-2)7-5-8-10(12)13/h5,7-8H,3-4,6H2,1-2H3,(H,12,13)
InChIKeySPDWWRGOIHNRCG-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.92
Rot. Bonds6

About 5-methoxycarbonylnona-2,4-dienoic acid

5-methoxycarbonylnona-2,4-dienoic acid (PubChem CID 87458143) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-methoxycarbonylnona-2,4-dienoic acid.

Molecular Properties

Compound Name5-methoxycarbonylnona-2,4-dienoic acid
PubChem CID87458143
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name5-methoxycarbonylnona-2,4-dienoic acid
SMILESCCCCC(=CC=CC(=O)O)C(=O)OC
InChIInChI=1S/C11H16O4/c1-3-4-6-9(11(14)15-2)7-5-8-10(12)13/h5,7-8H,3-4,6H2,1-2H3,(H,12,13)
InChIKeySPDWWRGOIHNRCG-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.92
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 5-methoxycarbonylnona-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 5-methoxycarbonylnona-2,4-dienoic acid?
The IUPAC name of 5-methoxycarbonylnona-2,4-dienoic acid (CID 87458143) is 5-methoxycarbonylnona-2,4-dienoic acid.
What is the SMILES notation for 5-methoxycarbonylnona-2,4-dienoic acid?
The canonical SMILES for 5-methoxycarbonylnona-2,4-dienoic acid is CCCCC(=CC=CC(=O)O)C(=O)OC.
What is the InChIKey of 5-methoxycarbonylnona-2,4-dienoic acid?
The InChIKey is SPDWWRGOIHNRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-6-9(11(14)15-2)7-5-8-10(12)13/h5,7-8H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 5-methoxycarbonylnona-2,4-dienoic acid?
5-methoxycarbonylnona-2,4-dienoic acid has a molecular weight of 212.25 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonylnona-2,4-dienoic acid is sourced from PubChem (CID 87458143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).