(11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid

C39H66O4 — CID 138315352

About (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid

(11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid (PubChem CID 138315352) has the molecular formula C39H66O4 and a molecular weight of 598.95 g/mol. Its IUPAC name is (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid.

Molecular Properties

• Compound Name: (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid
• PubChem CID: 138315352
• Molecular Formula: C39H66O4
• Molecular Weight: 598.95 g/mol
• Exact Mass: 598.50
• IUPAC Name: (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\C/C=C\CCCCCC)CCCCCCCCC(=O)O
• InChI: InChI=1S/C39H66O4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-28-32-36-39(42)43-37(33-29-25-21-19-12-10-8-6-4-2)34-30-26-23-24-27-31-35-38(40)41/h5,7,11,13,15-16,19,21,29,33,37H,3-4,6,8-10,12,14,17-18,20,22-28,30-32,34-36H2,1-2H3,(H,40,41)/b7-5-,13-11-,16-15-,21-19-,33-29-
• InChIKey: ZOTOTFRGINWMRT-GZGDWNBFSA-N
• XLogP: 12.17
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.95
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid?

The IUPAC name of (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid (CID 138315352) is (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid.

What is the SMILES notation for (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid?

The canonical SMILES for (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\C/C=C\CCCCCC)CCCCCCCCC(=O)O.

What is the InChIKey of (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid?

The InChIKey is ZOTOTFRGINWMRT-GZGDWNBFSA-N. The full InChI is InChI=1S/C39H66O4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-28-32-36-39(42)43-37(33-29-25-21-19-12-10-8-6-4-2)34-30-26-23-24-27-31-35-38(40)41/h5,7,11,13,15-16,19,21,29,33,37H,3-4,6,8-10,12,14,17-18,20,22-28,30-32,34-36H2,1-2H3,(H,40,41)/b7-5-,13-11-,16-15-,21-19-,33-29-.

What are the key properties of (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid?

(11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid has a molecular weight of 598.95 g/mol, XLogP of 12.17, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-10-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhenicosa-11,14-dienoic acid is sourced from PubChem (CID 138315352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).