5-butoxycarbonylhexa-2,5-dienoic acid

C11H16O4 — CID 54505888

IUPAC5-butoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C11H16O4/c1-3-4-8-15-11(14)9(2)6-5-7-10(12)13/h5,7H,2-4,6,8H2,1H3,(H,12,13)
InChIKeyYFQWVXDNRHRXFR-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.92
Rot. Bonds7

About 5-butoxycarbonylhexa-2,5-dienoic acid

5-butoxycarbonylhexa-2,5-dienoic acid (PubChem CID 54505888) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 5-butoxycarbonylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name5-butoxycarbonylhexa-2,5-dienoic acid
PubChem CID54505888
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name5-butoxycarbonylhexa-2,5-dienoic acid
SMILESC=C(CC=CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C11H16O4/c1-3-4-8-15-11(14)9(2)6-5-7-10(12)13/h5,7H,2-4,6,8H2,1H3,(H,12,13)
InChIKeyYFQWVXDNRHRXFR-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butoxycarbonylhexa-2,5-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-butoxycarbonylhexa-2,5-dienoic acid?
The IUPAC name of 5-butoxycarbonylhexa-2,5-dienoic acid (CID 54505888) is 5-butoxycarbonylhexa-2,5-dienoic acid.
What is the SMILES notation for 5-butoxycarbonylhexa-2,5-dienoic acid?
The canonical SMILES for 5-butoxycarbonylhexa-2,5-dienoic acid is C=C(CC=CC(=O)O)C(=O)OCCCC.
What is the InChIKey of 5-butoxycarbonylhexa-2,5-dienoic acid?
The InChIKey is YFQWVXDNRHRXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-8-15-11(14)9(2)6-5-7-10(12)13/h5,7H,2-4,6,8H2,1H3,(H,12,13).
What are the key properties of 5-butoxycarbonylhexa-2,5-dienoic acid?
5-butoxycarbonylhexa-2,5-dienoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxycarbonylhexa-2,5-dienoic acid is sourced from PubChem (CID 54505888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).