[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H76NO7P — CID 138236311

About [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138236311) has the molecular formula C40H76NO7P and a molecular weight of 714.02 g/mol. Its IUPAC name is [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138236311
• Molecular Formula: C40H76NO7P
• Molecular Weight: 714.02 g/mol
• Exact Mass: 713.54
• IUPAC Name: [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C40H76NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h13-16,20-21,39H,6-12,17-19,22-38H2,1-5H3/b15-13-,16-14-,21-20-
• InChIKey: PKITVFDRIIBMDS-ZKLIWYKOSA-N
• XLogP: 10.41
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.02
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138236311) is [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PKITVFDRIIBMDS-ZKLIWYKOSA-N. The full InChI is InChI=1S/C40H76NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h13-16,20-21,39H,6-12,17-19,22-38H2,1-5H3/b15-13-,16-14-,21-20-.

What are the key properties of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 714.02 g/mol, XLogP of 10.41, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138236311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).