[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C31H56NO7P — CID 138278104

About [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138278104) has the molecular formula C31H56NO7P and a molecular weight of 585.76 g/mol. Its IUPAC name is [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138278104
• Molecular Formula: C31H56NO7P
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.38
• IUPAC Name: [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC
• InChI: InChI=1S/C31H56NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-36-28-30(39-31(33)7-2)29-38-40(34,35)37-27-25-32(3,4)5/h8-9,11-12,14-15,17-18,30H,6-7,10,13,16,19-29H2,1-5H3/b9-8-,12-11-,15-14-,18-17-
• InChIKey: VDCKUDOLWSQTTD-GKFVBPDJSA-N
• XLogP: 6.68
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	6.68
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138278104) is [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC.

What is the InChIKey of [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VDCKUDOLWSQTTD-GKFVBPDJSA-N. The full InChI is InChI=1S/C31H56NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-36-28-30(39-31(33)7-2)29-38-40(34,35)37-27-25-32(3,4)5/h8-9,11-12,14-15,17-18,30H,6-7,10,13,16,19-29H2,1-5H3/b9-8-,12-11-,15-14-,18-17-.

What are the key properties of [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 585.76 g/mol, XLogP of 6.68, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138278104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).