4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid

C26H43NO3 — CID 16759345

IUPAC4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCCC(=O)O
InChIInChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-24H2,1H3,(H,27,28)(H,29,30)/b7-6-,10-9-,13-12-,16-15-
InChIKeyOPNPMRWLOMHQFA-DOFZRALJSA-N
MW417.63 g/mol
LogP6.89
Rot. Bonds20

About 4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid

4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid (PubChem CID 16759345) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid
PubChem CID16759345
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCCC(=O)O
InChIInChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-24H2,1H3,(H,27,28)(H,29,30)/b7-6-,10-9-,13-12-,16-15-
InChIKeyOPNPMRWLOMHQFA-DOFZRALJSA-N
XLogP6.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]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-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid?
The IUPAC name of 4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid (CID 16759345) is 4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid?
The InChIKey is OPNPMRWLOMHQFA-DOFZRALJSA-N. The full InChI is InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-24H2,1H3,(H,27,28)(H,29,30)/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of 4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid?
4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid has a molecular weight of 417.63 g/mol, XLogP of 6.89, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]butanoic acid is sourced from PubChem (CID 16759345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).