4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid

C42H76O4 — CID 134719496

IUPAC4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)46-40(38-39-41(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/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-
InChIKeyATUYBSLKRGODGF-JTBMWNAQSA-N
MW645.07 g/mol
LogP13.78
Rot. Bonds36

About 4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid

4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid (PubChem CID 134719496) has the molecular formula C42H76O4 and a molecular weight of 645.07 g/mol. Its IUPAC name is 4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid.

Molecular Properties

Compound Name4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid
PubChem CID134719496
Molecular FormulaC42H76O4
Molecular Weight645.07 g/mol
Exact Mass644.57
IUPAC Name4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)46-40(38-39-41(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/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-
InChIKeyATUYBSLKRGODGF-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'}

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Related Compounds

4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid
CID 134749594
4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid
CID 134758944
4-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadecanoic acid
CID 134754511
4-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetradecanoic acid
CID 134755106
15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
CID 134741611
8-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyheptadecanoic acid
CID 134762201
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid
CID 138268423
6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid
CID 134736535
4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyheptadecanoic acid
CID 134756691
8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid
CID 134766628
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid
CID 138139564
11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid
CID 134740070

Frequently Asked Questions

What is the IUPAC name of 4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid?
The IUPAC name of 4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid (CID 134719496) is 4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid.
What is the SMILES notation for 4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid?
The canonical SMILES for 4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid?
The InChIKey is ATUYBSLKRGODGF-JTBMWNAQSA-N. The full InChI is InChI=1S/C42H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)46-40(38-39-41(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/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 4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid?
4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic 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 4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid is sourced from PubChem (CID 134719496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).