4-[[(Z)-octadec-9-enoyl]amino]butanoic acid

C22H41NO3 — CID 16759340

IUPAC4-[[(Z)-octadec-9-enoyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCC(=O)O
InChIInChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h9-10H,2-8,11-20H2,1H3,(H,23,24)(H,25,26)/b10-9-
InChIKeyNFYDTZXYPVTQHJ-KTKRTIGZSA-N
MW367.57 g/mol
LogP6.00
Rot. Bonds19

About 4-[[(Z)-octadec-9-enoyl]amino]butanoic acid

4-[[(Z)-octadec-9-enoyl]amino]butanoic acid (PubChem CID 16759340) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is 4-[[(Z)-octadec-9-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-octadec-9-enoyl]amino]butanoic acid
PubChem CID16759340
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name4-[[(Z)-octadec-9-enoyl]amino]butanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCC(=O)O
InChIInChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h9-10H,2-8,11-20H2,1H3,(H,23,24)(H,25,26)/b10-9-
InChIKeyNFYDTZXYPVTQHJ-KTKRTIGZSA-N
XLogP6.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 56.00
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-[[(Z)-octadec-9-enoyl]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-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-octadec-9-enoyl]amino]butanoic acid (CID 16759340) is 4-[[(Z)-octadec-9-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-octadec-9-enoyl]amino]butanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
The InChIKey is NFYDTZXYPVTQHJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h9-10H,2-8,11-20H2,1H3,(H,23,24)(H,25,26)/b10-9-.
What are the key properties of 4-[[(Z)-octadec-9-enoyl]amino]butanoic acid?
4-[[(Z)-octadec-9-enoyl]amino]butanoic acid has a molecular weight of 367.57 g/mol, XLogP of 6.00, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-octadec-9-enoyl]amino]butanoic acid is sourced from PubChem (CID 16759340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).