11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid

C42H76O4 — CID 134748005

IUPAC11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)O
InChIInChI=1S/C42H76O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-39-42(45)46-40(36-32-28-8-6-4-2)37-33-29-25-24-26-30-34-38-41(43)44/h10-11,13-14,19-20,40H,3-9,12,15-18,21-39H2,1-2H3,(H,43,44)/b11-10-,14-13-,20-19-
InChIKeyLUFMIOIOGGDDJP-ZUJXNCMBSA-N
MW645.07 g/mol
LogP13.78
Rot. Bonds36

About 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid

11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid (PubChem CID 134748005) has the molecular formula C42H76O4 and a molecular weight of 645.07 g/mol. Its IUPAC name is 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid
PubChem CID134748005
Molecular FormulaC42H76O4
Molecular Weight645.07 g/mol
Exact Mass644.57
IUPAC Name11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)O
InChIInChI=1S/C42H76O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-39-42(45)46-40(36-32-28-8-6-4-2)37-33-29-25-24-26-30-34-38-41(43)44/h10-11,13-14,19-20,40H,3-9,12,15-18,21-39H2,1-2H3,(H,43,44)/b11-10-,14-13-,20-19-
InChIKeyLUFMIOIOGGDDJP-ZUJXNCMBSA-N
XLogP13.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.07
LogP ≤ 513.78
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 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid with MolForge

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Related Compounds

15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxytetracosanoic acid
CID 134725515
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
CID 134720756
17-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosanoic acid
CID 134733306
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyicosanoic acid
CID 134780813
8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
CID 138238916
8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
CID 134736256
10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid
CID 134766345

Frequently Asked Questions

What is the IUPAC name of 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid?
The IUPAC name of 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid (CID 134748005) is 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid.
What is the SMILES notation for 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid?
The canonical SMILES for 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid is CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)O.
What is the InChIKey of 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid?
The InChIKey is LUFMIOIOGGDDJP-ZUJXNCMBSA-N. The full InChI is InChI=1S/C42H76O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-39-42(45)46-40(36-32-28-8-6-4-2)37-33-29-25-24-26-30-34-38-41(43)44/h10-11,13-14,19-20,40H,3-9,12,15-18,21-39H2,1-2H3,(H,43,44)/b11-10-,14-13-,20-19-.
What are the key properties of 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid?
11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid has a molecular weight of 645.07 g/mol, XLogP of 13.78, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134748005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).