9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid

C51H96O4 — CID 138167320

IUPAC9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C51H96O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-40-44-48-51(54)55-49(46-42-38-36-39-43-47-50(52)53)45-41-37-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,49H,3-14,16,18-20,23-48H2,1-2H3,(H,52,53)/b17-15-,22-21-
InChIKeyHDYBCXGFXNYTGW-RDTMPOLESA-N
MW773.32 g/mol
LogP17.52
Rot. Bonds46

About 9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid

9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid (PubChem CID 138167320) has the molecular formula C51H96O4 and a molecular weight of 773.32 g/mol. Its IUPAC name is 9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid.

Molecular Properties

Compound Name9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
PubChem CID138167320
Molecular FormulaC51H96O4
Molecular Weight773.32 g/mol
Exact Mass772.73
IUPAC Name9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C51H96O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-40-44-48-51(54)55-49(46-42-38-36-39-43-47-50(52)53)45-41-37-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,49H,3-14,16,18-20,23-48H2,1-2H3,(H,52,53)/b17-15-,22-21-
InChIKeyHDYBCXGFXNYTGW-RDTMPOLESA-N
XLogP17.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.32
LogP ≤ 517.52
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)-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
7-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxydocosanoic acid
CID 134775486

Frequently Asked Questions

What is the IUPAC name of 9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid?
The IUPAC name of 9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid (CID 138167320) is 9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid.
What is the SMILES notation for 9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid?
The canonical SMILES for 9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid?
The InChIKey is HDYBCXGFXNYTGW-RDTMPOLESA-N. The full InChI is InChI=1S/C51H96O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-40-44-48-51(54)55-49(46-42-38-36-39-43-47-50(52)53)45-41-37-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,49H,3-14,16,18-20,23-48H2,1-2H3,(H,52,53)/b17-15-,22-21-.
What are the key properties of 9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid?
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid has a molecular weight of 773.32 g/mol, XLogP of 17.52, 46 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid is sourced from PubChem (CID 138167320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).