3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid

C21H39NO2 — CID 91864457

IUPAC3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNCCC(=O)O
InChIInChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21(23)24/h6-7,9-10,22H,2-5,8,11-20H2,1H3,(H,23,24)/b7-6-,10-9-
InChIKeyHAOLNQJGPBUQDI-HZJYTTRNSA-N
MW337.55 g/mol
LogP5.86
Rot. Bonds18

About 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid

3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid (PubChem CID 91864457) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid
PubChem CID91864457
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNCCC(=O)O
InChIInChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21(23)24/h6-7,9-10,22H,2-5,8,11-20H2,1H3,(H,23,24)/b7-6-,10-9-
InChIKeyHAOLNQJGPBUQDI-HZJYTTRNSA-N
XLogP5.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.86
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 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic 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 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid?
The IUPAC name of 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid (CID 91864457) is 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid?
The canonical SMILES for 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCNCCC(=O)O.
What is the InChIKey of 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid?
The InChIKey is HAOLNQJGPBUQDI-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21(23)24/h6-7,9-10,22H,2-5,8,11-20H2,1H3,(H,23,24)/b7-6-,10-9-.
What are the key properties of 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid?
3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid has a molecular weight of 337.55 g/mol, XLogP of 5.86, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoic acid is sourced from PubChem (CID 91864457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).