9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid

C46H86O4 — CID 138184357

IUPAC9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C46H86O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-35-39-43-46(49)50-44(41-37-33-31-34-38-42-45(47)48)40-36-32-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,44H,3-12,14,16-18,21-43H2,1-2H3,(H,47,48)/b15-13-,20-19-
InChIKeyJERIKYHQPNPBPG-SESCJMQFSA-N
MW703.19 g/mol
LogP15.57
Rot. Bonds41

About 9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid

9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid (PubChem CID 138184357) has the molecular formula C46H86O4 and a molecular weight of 703.19 g/mol. Its IUPAC name is 9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid.

Molecular Properties

Compound Name9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
PubChem CID138184357
Molecular FormulaC46H86O4
Molecular Weight703.19 g/mol
Exact Mass702.65
IUPAC Name9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C46H86O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-35-39-43-46(49)50-44(41-37-33-31-34-38-42-45(47)48)40-36-32-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,44H,3-12,14,16-18,21-43H2,1-2H3,(H,47,48)/b15-13-,20-19-
InChIKeyJERIKYHQPNPBPG-SESCJMQFSA-N
XLogP15.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.19
LogP ≤ 515.57
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

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
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
7-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxydocosanoic acid
CID 134775486

Frequently Asked Questions

What is the IUPAC name of 9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid?
The IUPAC name of 9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid (CID 138184357) is 9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid.
What is the SMILES notation for 9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid?
The canonical SMILES for 9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid?
The InChIKey is JERIKYHQPNPBPG-SESCJMQFSA-N. The full InChI is InChI=1S/C46H86O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-35-39-43-46(49)50-44(41-37-33-31-34-38-42-45(47)48)40-36-32-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,44H,3-12,14,16-18,21-43H2,1-2H3,(H,47,48)/b15-13-,20-19-.
What are the key properties of 9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid?
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid has a molecular weight of 703.19 g/mol, XLogP of 15.57, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid is sourced from PubChem (CID 138184357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).