9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid

C41H76O4 — CID 138222259

IUPAC9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C41H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-30-34-38-41(44)45-39(35-31-27-24-12-10-8-6-4-2)36-32-28-26-29-33-37-40(42)43/h11,13,15-16,39H,3-10,12,14,17-38H2,1-2H3,(H,42,43)/b13-11-,16-15-
InChIKeyNSPIKTTYMFSMOP-DURLKXOLSA-N
MW633.06 g/mol
LogP13.62
Rot. Bonds36

About 9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid

9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid (PubChem CID 138222259) has the molecular formula C41H76O4 and a molecular weight of 633.06 g/mol. Its IUPAC name is 9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid.

Molecular Properties

Compound Name9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
PubChem CID138222259
Molecular FormulaC41H76O4
Molecular Weight633.06 g/mol
Exact Mass632.57
IUPAC Name9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C41H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-30-34-38-41(44)45-39(35-31-27-24-12-10-8-6-4-2)36-32-28-26-29-33-37-40(42)43/h11,13,15-16,39H,3-10,12,14,17-38H2,1-2H3,(H,42,43)/b13-11-,16-15-
InChIKeyNSPIKTTYMFSMOP-DURLKXOLSA-N
XLogP13.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 513.62
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
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)-docosa-13,16-dienoyl]oxynonadecanoic acid?
The IUPAC name of 9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid (CID 138222259) is 9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid.
What is the SMILES notation for 9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid?
The canonical SMILES for 9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid?
The InChIKey is NSPIKTTYMFSMOP-DURLKXOLSA-N. The full InChI is InChI=1S/C41H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-30-34-38-41(44)45-39(35-31-27-24-12-10-8-6-4-2)36-32-28-26-29-33-37-40(42)43/h11,13,15-16,39H,3-10,12,14,17-38H2,1-2H3,(H,42,43)/b13-11-,16-15-.
What are the key properties of 9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid?
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid has a molecular weight of 633.06 g/mol, XLogP of 13.62, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid is sourced from PubChem (CID 138222259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).