9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid

C39H72O4 — CID 138254520

IUPAC9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C39H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-28-32-36-39(42)43-37(33-29-25-22-12-10-8-6-4-2)34-30-26-24-27-31-35-38(40)41/h11,13,15-16,37H,3-10,12,14,17-36H2,1-2H3,(H,40,41)/b13-11-,16-15-
InChIKeyROQHLDGIDOUEBC-DURLKXOLSA-N
MW605.00 g/mol
LogP12.84
Rot. Bonds34

About 9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid

9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid (PubChem CID 138254520) has the molecular formula C39H72O4 and a molecular weight of 605.00 g/mol. Its IUPAC name is 9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid.

Molecular Properties

Compound Name9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid
PubChem CID138254520
Molecular FormulaC39H72O4
Molecular Weight605.00 g/mol
Exact Mass604.54
IUPAC Name9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C39H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-28-32-36-39(42)43-37(33-29-25-22-12-10-8-6-4-2)34-30-26-24-27-31-35-38(40)41/h11,13,15-16,37H,3-10,12,14,17-36H2,1-2H3,(H,40,41)/b13-11-,16-15-
InChIKeyROQHLDGIDOUEBC-DURLKXOLSA-N
XLogP12.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.00
LogP ≤ 512.84
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-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic 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 9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid?
The IUPAC name of 9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid (CID 138254520) is 9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid.
What is the SMILES notation for 9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid?
The canonical SMILES for 9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid?
The InChIKey is ROQHLDGIDOUEBC-DURLKXOLSA-N. The full InChI is InChI=1S/C39H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-28-32-36-39(42)43-37(33-29-25-22-12-10-8-6-4-2)34-30-26-24-27-31-35-38(40)41/h11,13,15-16,37H,3-10,12,14,17-36H2,1-2H3,(H,40,41)/b13-11-,16-15-.
What are the key properties of 9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid?
9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid has a molecular weight of 605.00 g/mol, XLogP of 12.84, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(11Z,14Z)-icosa-11,14-dienoyl]oxynonadecanoic acid is sourced from PubChem (CID 138254520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).