9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid

C36H64O4 — CID 138268423

IUPAC9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C36H64O4/c1-3-5-7-9-11-13-14-15-16-18-20-25-29-33-36(39)40-34(31-27-23-21-24-28-32-35(37)38)30-26-22-19-17-12-10-8-6-4-2/h5,7,11,13,15-16,34H,3-4,6,8-10,12,14,17-33H2,1-2H3,(H,37,38)/b7-5-,13-11-,16-15-
InChIKeyTZACRNOLMGREGO-DBRBFSQJSA-N
MW560.90 g/mol
LogP11.44
Rot. Bonds30

About 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid

9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid (PubChem CID 138268423) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid.

Molecular Properties

Compound Name9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid
PubChem CID138268423
Molecular FormulaC36H64O4
Molecular Weight560.90 g/mol
Exact Mass560.48
IUPAC Name9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C36H64O4/c1-3-5-7-9-11-13-14-15-16-18-20-25-29-33-36(39)40-34(31-27-23-21-24-28-32-35(37)38)30-26-22-19-17-12-10-8-6-4-2/h5,7,11,13,15-16,34H,3-4,6,8-10,12,14,17-33H2,1-2H3,(H,37,38)/b7-5-,13-11-,16-15-
InChIKeyTZACRNOLMGREGO-DBRBFSQJSA-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 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid with MolForge

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Related Compounds

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
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
9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydocosanoic acid
CID 138206250

Frequently Asked Questions

What is the IUPAC name of 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid?
The IUPAC name of 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid (CID 138268423) is 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid.
What is the SMILES notation for 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid?
The canonical SMILES for 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid?
The InChIKey is TZACRNOLMGREGO-DBRBFSQJSA-N. The full InChI is InChI=1S/C36H64O4/c1-3-5-7-9-11-13-14-15-16-18-20-25-29-33-36(39)40-34(31-27-23-21-24-28-32-35(37)38)30-26-22-19-17-12-10-8-6-4-2/h5,7,11,13,15-16,34H,3-4,6,8-10,12,14,17-33H2,1-2H3,(H,37,38)/b7-5-,13-11-,16-15-.
What are the key properties of 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid?
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic 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 9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid is sourced from PubChem (CID 138268423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).