4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid

C24H39NO5 — CID 71461524

IUPAC4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid
SMILESCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCC(=O)O)C1=O
InChIInChI=1S/C24H39NO5/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-23(29)20(18-21(26)24(19)30-2)25-17-14-16-22(27)28/h18,25H,3-17H2,1-2H3,(H,27,28)
InChIKeyWCTLIKQIZDHAIT-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.08
Rot. Bonds18

About 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid

4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid (PubChem CID 71461524) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid
PubChem CID71461524
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid
SMILESCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCC(=O)O)C1=O
InChIInChI=1S/C24H39NO5/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-23(29)20(18-21(26)24(19)30-2)25-17-14-16-22(27)28/h18,25H,3-17H2,1-2H3,(H,27,28)
InChIKeyWCTLIKQIZDHAIT-UHFFFAOYSA-N
XLogP5.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic 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-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid?
The IUPAC name of 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid (CID 71461524) is 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid?
The canonical SMILES for 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid is CCCCCCCCCCCCCC1=C(OC)C(=O)C=C(NCCCC(=O)O)C1=O.
What is the InChIKey of 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid?
The InChIKey is WCTLIKQIZDHAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-23(29)20(18-21(26)24(19)30-2)25-17-14-16-22(27)28/h18,25H,3-17H2,1-2H3,(H,27,28).
What are the key properties of 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid?
4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid has a molecular weight of 421.58 g/mol, XLogP of 5.08, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dien-1-yl)amino]butanoic acid is sourced from PubChem (CID 71461524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).