3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid

C42H76O4 — CID 134730202

IUPAC3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(45)46-40(39-41(43)44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,40H,3-4,6,8-10,12,14-16,18,20-39H2,1-2H3,(H,43,44)/b7-5-,13-11-,19-17-
InChIKeyFNUIFEXNZRTQHY-JTBMWNAQSA-N
MW645.07 g/mol
LogP13.78
Rot. Bonds36

About 3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid

3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid (PubChem CID 134730202) has the molecular formula C42H76O4 and a molecular weight of 645.07 g/mol. Its IUPAC name is 3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid.

Molecular Properties

Compound Name3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid
PubChem CID134730202
Molecular FormulaC42H76O4
Molecular Weight645.07 g/mol
Exact Mass644.57
IUPAC Name3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(45)46-40(39-41(43)44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,40H,3-4,6,8-10,12,14-16,18,20-39H2,1-2H3,(H,43,44)/b7-5-,13-11-,19-17-
InChIKeyFNUIFEXNZRTQHY-JTBMWNAQSA-N
XLogP13.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.07
LogP ≤ 513.78
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-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid with MolForge

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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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxyoctadecanoic acid
CID 134724173
3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid
CID 134762709
3-[(13Z,16Z)-docosa-13,16-dienoyl]oxyundecanoic acid
CID 171117612
3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid
CID 171117354
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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid
CID 134744429
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-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid?
The IUPAC name of 3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid (CID 134730202) is 3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid.
What is the SMILES notation for 3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid?
The canonical SMILES for 3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid?
The InChIKey is FNUIFEXNZRTQHY-JTBMWNAQSA-N. The full InChI is InChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(45)46-40(39-41(43)44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,40H,3-4,6,8-10,12,14-16,18,20-39H2,1-2H3,(H,43,44)/b7-5-,13-11-,19-17-.
What are the key properties of 3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid?
3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid has a molecular weight of 645.07 g/mol, XLogP of 13.78, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyicosanoic acid is sourced from PubChem (CID 134730202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).