[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C38H64O2 — CID 91750339

About [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 91750339) has the molecular formula C38H64O2 and a molecular weight of 552.93 g/mol. Its IUPAC name is [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 91750339
• Molecular Formula: C38H64O2
• Molecular Weight: 552.93 g/mol
• Exact Mass: 552.49
• IUPAC Name: [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C38H64O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30H,3-10,15-16,21,23,25-27,29,31-37H2,1-2H3/b13-11-,14-12+,19-17-,20-18+,24-22-,30-28-
• InChIKey: BMVIOBOTDSTLAP-CEJABHJLSA-N
• XLogP: 12.49
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.93
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 91750339) is [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is BMVIOBOTDSTLAP-CEJABHJLSA-N. The full InChI is InChI=1S/C38H64O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30H,3-10,15-16,21,23,25-27,29,31-37H2,1-2H3/b13-11-,14-12+,19-17-,20-18+,24-22-,30-28-.

What are the key properties of [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 552.93 g/mol, XLogP of 12.49, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 91750339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).