4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid

C22H39NO3 — CID 6438152

IUPAC4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCC(=O)O
InChIInChI=1S/C22H39NO3/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/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-
InChIKeyYGFYZZQGVSUXJE-HZJYTTRNSA-N
MW365.56 g/mol
LogP5.78
Rot. Bonds18

About 4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid

4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid (PubChem CID 6438152) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is 4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid
PubChem CID6438152
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCC(=O)O
InChIInChI=1S/C22H39NO3/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/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-
InChIKeyYGFYZZQGVSUXJE-HZJYTTRNSA-N
XLogP5.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid?
The IUPAC name of 4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid (CID 6438152) is 4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid?
The InChIKey is YGFYZZQGVSUXJE-HZJYTTRNSA-N. The full InChI is InChI=1S/C22H39NO3/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/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-.
What are the key properties of 4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid?
4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid has a molecular weight of 365.56 g/mol, XLogP of 5.78, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]butanoic acid is sourced from PubChem (CID 6438152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).