[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate

C51H90O5 — CID 164507094

About [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate (PubChem CID 164507094) has the molecular formula C51H90O5 and a molecular weight of 783.28 g/mol. Its IUPAC name is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate
• PubChem CID: 164507094
• Molecular Formula: C51H90O5
• Molecular Weight: 783.28 g/mol
• Exact Mass: 782.68
• IUPAC Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C51H90O5/c1-4-7-10-13-16-19-22-25-26-28-29-32-35-38-41-44-50(52)55-48-49(47-54-46-43-40-37-34-31-24-21-18-15-12-9-6-3)56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25-27,30,49H,4-7,9-10,12-14,16,19,21-24,28-29,31-48H2,1-3H3/b11-8-,18-15-,20-17-,26-25-,30-27-
• InChIKey: ZTGBRRAEZNTWAH-JSLXHHBSSA-N
• XLogP: 15.78
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.28
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate?

The IUPAC name of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate (CID 164507094) is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate?

The InChIKey is ZTGBRRAEZNTWAH-JSLXHHBSSA-N. The full InChI is InChI=1S/C51H90O5/c1-4-7-10-13-16-19-22-25-26-28-29-32-35-38-41-44-50(52)55-48-49(47-54-46-43-40-37-34-31-24-21-18-15-12-9-6-3)56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25-27,30,49H,4-7,9-10,12-14,16,19,21-24,28-29,31-48H2,1-3H3/b11-8-,18-15-,20-17-,26-25-,30-27-.

What are the key properties of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate?

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate has a molecular weight of 783.28 g/mol, XLogP of 15.78, 43 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 164507094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).