2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C39H66O6 — CID 44513384

About 2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 44513384) has the molecular formula C39H66O6 and a molecular weight of 630.95 g/mol. Its IUPAC name is 2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: 2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 44513384
• Molecular Formula: C39H66O6
• Molecular Weight: 630.95 g/mol
• Exact Mass: 630.49
• IUPAC Name: 2,3-di(octanoyloxy)propyl (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)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
• InChI: InChI=1S/C39H66O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-29-32-38(41)44-35-36(45-39(42)33-30-26-12-9-6-3)34-43-37(40)31-28-25-11-8-5-2/h14-15,17-18,20-21,23-24,36H,4-13,16,19,22,25-35H2,1-3H3/b15-14-,18-17-,21-20-,24-23-
• InChIKey: IEIXHQFXZNZQEM-PPBPEIJPSA-N
• XLogP: 10.85
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.95
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of 2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 44513384) is 2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for 2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for 2,3-di(octanoyloxy)propyl (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)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.

What is the InChIKey of 2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is IEIXHQFXZNZQEM-PPBPEIJPSA-N. The full InChI is InChI=1S/C39H66O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-29-32-38(41)44-35-36(45-39(42)33-30-26-12-9-6-3)34-43-37(40)31-28-25-11-8-5-2/h14-15,17-18,20-21,23-24,36H,4-13,16,19,22,25-35H2,1-3H3/b15-14-,18-17-,21-20-,24-23-.

What are the key properties of 2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 630.95 g/mol, XLogP of 10.85, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 44513384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).