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

C32H60NO8P — CID 138163161

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

[3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138163161) has the molecular formula C32H60NO8P and a molecular weight of 617.81 g/mol. Its IUPAC name is [3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138163161
• Molecular Formula: C32H60NO8P
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.41
• IUPAC Name: [3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C32H60NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(35)41-30(28-38-31(34)24-22-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h12-13,15-16,30H,6-11,14,17-29H2,1-5H3/b13-12-,16-15-
• InChIKey: GQVQQNHDBNCYJI-QGLGPCELSA-N
• XLogP: 7.04
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	7.04
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 [3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138163161) is [3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

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

The InChIKey is GQVQQNHDBNCYJI-QGLGPCELSA-N. The full InChI is InChI=1S/C32H60NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(35)41-30(28-38-31(34)24-22-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h12-13,15-16,30H,6-11,14,17-29H2,1-5H3/b13-12-,16-15-.

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

[3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 617.81 g/mol, XLogP of 7.04, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138163161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).