4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid

C37H66O4 — CID 134749594

IUPAC4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C37H66O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(40)41-35(33-34-36(38)39)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,35H,3-4,6,8-10,12,14,17-34H2,1-2H3,(H,38,39)/b7-5-,13-11-,16-15-
InChIKeyMIOWCWCNCWQNKR-DBRBFSQJSA-N
MW574.93 g/mol
LogP11.83
Rot. Bonds31

About 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid

4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid (PubChem CID 134749594) has the molecular formula C37H66O4 and a molecular weight of 574.93 g/mol. Its IUPAC name is 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid.

Molecular Properties

Compound Name4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid
PubChem CID134749594
Molecular FormulaC37H66O4
Molecular Weight574.93 g/mol
Exact Mass574.50
IUPAC Name4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C37H66O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(40)41-35(33-34-36(38)39)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,35H,3-4,6,8-10,12,14,17-34H2,1-2H3,(H,38,39)/b7-5-,13-11-,16-15-
InChIKeyMIOWCWCNCWQNKR-DBRBFSQJSA-N
XLogP11.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.93
LogP ≤ 511.83
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 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid with MolForge

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Related Compounds

4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid
CID 134719496
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
7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid
CID 138222976
12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid
CID 134733423
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid?
The IUPAC name of 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid (CID 134749594) is 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid.
What is the SMILES notation for 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid?
The canonical SMILES for 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid?
The InChIKey is MIOWCWCNCWQNKR-DBRBFSQJSA-N. The full InChI is InChI=1S/C37H66O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(40)41-35(33-34-36(38)39)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,35H,3-4,6,8-10,12,14,17-34H2,1-2H3,(H,38,39)/b7-5-,13-11-,16-15-.
What are the key properties of 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid?
4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid has a molecular weight of 574.93 g/mol, XLogP of 11.83, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid is sourced from PubChem (CID 134749594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).