[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H70NO7P — CID 138294815

About [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138294815) has the molecular formula C39H70NO7P and a molecular weight of 695.96 g/mol. Its IUPAC name is [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138294815
• Molecular Formula: C39H70NO7P
• Molecular Weight: 695.96 g/mol
• Exact Mass: 695.49
• IUPAC Name: [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCC
• InChI: InChI=1S/C39H70NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40(3,4)5)47-39(41)32-30-28-26-24-17-15-13-11-9-7-2/h8,10-11,13-14,16,19-20,22-23,38H,6-7,9,12,15,17-18,21,24-37H2,1-5H3/b10-8-,13-11-,16-14-,20-19-,23-22-
• InChIKey: XDFAYLRHBLKJDW-MJJBRJPASA-N
• XLogP: 9.58
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.96
LogP ≤ 5	9.58
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 [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138294815) is [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCC.

What is the InChIKey of [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XDFAYLRHBLKJDW-MJJBRJPASA-N. The full InChI is InChI=1S/C39H70NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40(3,4)5)47-39(41)32-30-28-26-24-17-15-13-11-9-7-2/h8,10-11,13-14,16,19-20,22-23,38H,6-7,9,12,15,17-18,21,24-37H2,1-5H3/b10-8-,13-11-,16-14-,20-19-,23-22-.

What are the key properties of [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 695.96 g/mol, XLogP of 9.58, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(Z)-tridec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138294815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).