14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid

C40H72O4 — CID 134757789

IUPAC14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C40H72O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-37-40(43)44-38(34-6-4-2)35-31-28-25-22-20-21-23-26-29-32-36-39(41)42/h5,7,9-10,12-13,38H,3-4,6,8,11,14-37H2,1-2H3,(H,41,42)/b7-5-,10-9-,13-12-
InChIKeyPFVZNSCNELILMG-XQOKXTRKSA-N
MW617.01 g/mol
LogP13.00
Rot. Bonds34

About 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid

14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid (PubChem CID 134757789) has the molecular formula C40H72O4 and a molecular weight of 617.01 g/mol. Its IUPAC name is 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid
PubChem CID134757789
Molecular FormulaC40H72O4
Molecular Weight617.01 g/mol
Exact Mass616.54
IUPAC Name14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C40H72O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-37-40(43)44-38(34-6-4-2)35-31-28-25-22-20-21-23-26-29-32-36-39(41)42/h5,7,9-10,12-13,38H,3-4,6,8,11,14-37H2,1-2H3,(H,41,42)/b7-5-,10-9-,13-12-
InChIKeyPFVZNSCNELILMG-XQOKXTRKSA-N
XLogP13.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 513.00
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 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid with MolForge

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Related Compounds

7-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxyundecanoic acid
CID 138229567
14-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyoctadecanoic acid
CID 134748512
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
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
9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid
CID 134746949
7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid
CID 138243685
(14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid
CID 138149436

Frequently Asked Questions

What is the IUPAC name of 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid?
The IUPAC name of 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid (CID 134757789) is 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid.
What is the SMILES notation for 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid?
The canonical SMILES for 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid?
The InChIKey is PFVZNSCNELILMG-XQOKXTRKSA-N. The full InChI is InChI=1S/C40H72O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-37-40(43)44-38(34-6-4-2)35-31-28-25-22-20-21-23-26-29-32-36-39(41)42/h5,7,9-10,12-13,38H,3-4,6,8,11,14-37H2,1-2H3,(H,41,42)/b7-5-,10-9-,13-12-.
What are the key properties of 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid?
14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid has a molecular weight of 617.01 g/mol, XLogP of 13.00, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134757789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).