4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid

C36H64O4 — CID 134758944

IUPAC4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C36H64O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)40-34(32-33-35(37)38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34H,3-4,6,8-10,12,14-16,19-33H2,1-2H3,(H,37,38)/b7-5-,13-11-,18-17-
InChIKeyPQDISLXAJLLIFD-SVNQLWEDSA-N
MW560.90 g/mol
LogP11.44
Rot. Bonds30

About 4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid

4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid (PubChem CID 134758944) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is 4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid
PubChem CID134758944
Molecular FormulaC36H64O4
Molecular Weight560.90 g/mol
Exact Mass560.48
IUPAC Name4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C36H64O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)40-34(32-33-35(37)38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34H,3-4,6,8-10,12,14-16,19-33H2,1-2H3,(H,37,38)/b7-5-,13-11-,18-17-
InChIKeyPQDISLXAJLLIFD-SVNQLWEDSA-N
XLogP11.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 511.44
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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid with MolForge

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Related Compounds

4-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxydocosanoic acid
CID 134719496
4-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxypentadecanoic acid
CID 134749594
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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid?
The IUPAC name of 4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid (CID 134758944) is 4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid.
What is the SMILES notation for 4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid?
The canonical SMILES for 4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid?
The InChIKey is PQDISLXAJLLIFD-SVNQLWEDSA-N. The full InChI is InChI=1S/C36H64O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)40-34(32-33-35(37)38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,34H,3-4,6,8-10,12,14-16,19-33H2,1-2H3,(H,37,38)/b7-5-,13-11-,18-17-.
What are the key properties of 4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid?
4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid has a molecular weight of 560.90 g/mol, XLogP of 11.44, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134758944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).