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

C38H68O4 — CID 134774326

IUPAC14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H68O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-35-38(41)42-36(4-2)33-30-27-24-21-19-20-22-25-28-31-34-37(39)40/h5-6,8-9,11-12,36H,3-4,7,10,13-35H2,1-2H3,(H,39,40)/b6-5-,9-8-,12-11-
InChIKeyVTZYTZCHHIHYTB-AGRJPVHOSA-N
MW588.96 g/mol
LogP12.22
Rot. Bonds32

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

14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid (PubChem CID 134774326) has the molecular formula C38H68O4 and a molecular weight of 588.96 g/mol. Its IUPAC name is 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid.

Molecular Properties

Compound Name14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid
PubChem CID134774326
Molecular FormulaC38H68O4
Molecular Weight588.96 g/mol
Exact Mass588.51
IUPAC Name14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H68O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-35-38(41)42-36(4-2)33-30-27-24-21-19-20-22-25-28-31-34-37(39)40/h5-6,8-9,11-12,36H,3-4,7,10,13-35H2,1-2H3,(H,39,40)/b6-5-,9-8-,12-11-
InChIKeyVTZYTZCHHIHYTB-AGRJPVHOSA-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'}

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Related Compounds

5-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyheptanoic acid
CID 138310166
(14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
CID 138176558
18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid
CID 134775716
14-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134753326
(12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid
CID 138283618
14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
CID 134780593
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134723364
16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134738229
(12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid
CID 138152480
12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134740628
(14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
CID 138251229
7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid
CID 138312809

Frequently Asked Questions

What is the IUPAC name of 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid?
The IUPAC name of 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid (CID 134774326) is 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid.
What is the SMILES notation for 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid?
The canonical SMILES for 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid?
The InChIKey is VTZYTZCHHIHYTB-AGRJPVHOSA-N. The full InChI is InChI=1S/C38H68O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-35-38(41)42-36(4-2)33-30-27-24-21-19-20-22-25-28-31-34-37(39)40/h5-6,8-9,11-12,36H,3-4,7,10,13-35H2,1-2H3,(H,39,40)/b6-5-,9-8-,12-11-.
What are the key properties of 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid?
14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic 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 14-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134774326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).