[2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C27H52NO7P — CID 138152902

About [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138152902) has the molecular formula C27H52NO7P and a molecular weight of 533.69 g/mol. Its IUPAC name is [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138152902
• Molecular Formula: C27H52NO7P
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.35
• IUPAC Name: [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C27H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h10-11,13-14,26,29H,5-9,12,15-25H2,1-4H3/b11-10-,14-13-
• InChIKey: FKSLBYVOWOXWMB-XVTLYKPTSA-N
• XLogP: 5.30
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
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-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138152902) is [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is FKSLBYVOWOXWMB-XVTLYKPTSA-N. The full InChI is InChI=1S/C27H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h10-11,13-14,26,29H,5-9,12,15-25H2,1-4H3/b11-10-,14-13-.

What are the key properties of [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 533.69 g/mol, XLogP of 5.30, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138152902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).