[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate

C51H92O6 — CID 138164644

About [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate (PubChem CID 138164644) has the molecular formula C51H92O6 and a molecular weight of 801.29 g/mol. Its IUPAC name is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate
• PubChem CID: 138164644
• Molecular Formula: C51H92O6
• Molecular Weight: 801.29 g/mol
• Exact Mass: 800.69
• IUPAC Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h15,18,21,23-24,29,48H,4-14,16-17,19-20,22,25-28,30-47H2,1-3H3/b18-15-,24-23-,29-21-
• InChIKey: GVOQXVZDZBRKOR-ZWNMWSDUSA-N
• XLogP: 15.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.29
LogP ≤ 5	15.76
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate (CID 138164644) is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate is CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

The InChIKey is GVOQXVZDZBRKOR-ZWNMWSDUSA-N. The full InChI is InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2/h15,18,21,23-24,29,48H,4-14,16-17,19-20,22,25-28,30-47H2,1-3H3/b18-15-,24-23-,29-21-.

What are the key properties of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate?

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate has a molecular weight of 801.29 g/mol, XLogP of 15.76, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 138164644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).