3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid

C38H68O4 — CID 134724173

IUPAC3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C38H68O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)42-36(35-37(39)40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36H,3-4,6,8-10,12,14-16,19-35H2,1-2H3,(H,39,40)/b7-5-,13-11-,18-17-
InChIKeyCKEKVMFOHIVJTR-SVNQLWEDSA-N
MW588.96 g/mol
LogP12.22
Rot. Bonds32

About 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid

3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid (PubChem CID 134724173) has the molecular formula C38H68O4 and a molecular weight of 588.96 g/mol. Its IUPAC name is 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid
PubChem CID134724173
Molecular FormulaC38H68O4
Molecular Weight588.96 g/mol
Exact Mass588.51
IUPAC Name3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C38H68O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)42-36(35-37(39)40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36H,3-4,6,8-10,12,14-16,19-35H2,1-2H3,(H,39,40)/b7-5-,13-11-,18-17-
InChIKeyCKEKVMFOHIVJTR-SVNQLWEDSA-N
XLogP12.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid
CID 134722450
3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid
CID 134735992
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctanoic acid
CID 171117514
3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid
CID 134762709
3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid
CID 134730202
3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid
CID 171117354
3-[(13Z,16Z)-docosa-13,16-dienoyl]oxyundecanoic acid
CID 171117612
3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxytridecanoic acid
CID 171117563
3-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid
CID 134763311
3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyheptadecanoic acid
CID 134750931
3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexanoic acid
CID 171117401
3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid
CID 134757029

Frequently Asked Questions

What is the IUPAC name of 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid?
The IUPAC name of 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid (CID 134724173) is 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid.
What is the SMILES notation for 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid?
The canonical SMILES for 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid?
The InChIKey is CKEKVMFOHIVJTR-SVNQLWEDSA-N. The full InChI is InChI=1S/C38H68O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)42-36(35-37(39)40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36H,3-4,6,8-10,12,14-16,19-35H2,1-2H3,(H,39,40)/b7-5-,13-11-,18-17-.
What are the key properties of 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid?
3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid has a molecular weight of 588.96 g/mol, XLogP of 12.22, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134724173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).