[3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate

C31H62NO7P — CID 11599633

About [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11599633) has the molecular formula C31H62NO7P and a molecular weight of 591.81 g/mol. Its IUPAC name is [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 11599633
• Molecular Formula: C31H62NO7P
• Molecular Weight: 591.81 g/mol
• Exact Mass: 591.43
• IUPAC Name: [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(C)(O)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C31H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(33)37-28-31(2,34)29-39-40(35,36)38-27-26-32(3,4)5/h13-14,34H,6-12,15-29H2,1-5H3/b14-13-
• InChIKey: IYTQTHZKEKNORE-YPKPFQOOSA-N
• XLogP: 7.09
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.81
LogP ≤ 5	7.09
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 [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 11599633) is [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(C)(O)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is IYTQTHZKEKNORE-YPKPFQOOSA-N. The full InChI is InChI=1S/C31H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(33)37-28-31(2,34)29-39-40(35,36)38-27-26-32(3,4)5/h13-14,34H,6-12,15-29H2,1-5H3/b14-13-.

What are the key properties of [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 591.81 g/mol, XLogP of 7.09, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11599633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).