[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C38H72NO8P — CID 138283199

About [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138283199) has the molecular formula C38H72NO8P and a molecular weight of 701.97 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138283199
• Molecular Formula: C38H72NO8P
• Molecular Weight: 701.97 g/mol
• Exact Mass: 701.50
• IUPAC Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-17-15-13-11-9-7-2/h11,13,18-19,36H,6-10,12,14-17,20-35H2,1-5H3/b13-11-,19-18-
• InChIKey: VSYHCONNDULQTG-ALNYRUPPSA-N
• XLogP: 9.38
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.97
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138283199) is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VSYHCONNDULQTG-ALNYRUPPSA-N. The full InChI is InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-17-15-13-11-9-7-2/h11,13,18-19,36H,6-10,12,14-17,20-35H2,1-5H3/b13-11-,19-18-.

What are the key properties of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 701.97 g/mol, XLogP of 9.38, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138283199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).