[3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H74NO9P — CID 134773592

About [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134773592) has the molecular formula C42H74NO9P and a molecular weight of 768.03 g/mol. Its IUPAC name is [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134773592
• Molecular Formula: C42H74NO9P
• Molecular Weight: 768.03 g/mol
• Exact Mass: 767.51
• IUPAC Name: [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-16-17-19-21-23-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-24-27-31-40-39(52-40)30-26-22-20-18-15-13-11-9-7-2/h9,11,15,18,22,24,26-27,38-40H,6-8,10,12-14,16-17,19-21,23,25,28-37H2,1-5H3/b11-9-,18-15-,26-22-,27-24-
• InChIKey: VMQVWHISUBRBPL-LDSFAQSVSA-N
• XLogP: 9.48
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.03
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134773592) is [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VMQVWHISUBRBPL-LDSFAQSVSA-N. The full InChI is InChI=1S/C42H74NO9P/c1-6-8-10-12-14-16-17-19-21-23-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-24-27-31-40-39(52-40)30-26-22-20-18-15-13-11-9-7-2/h9,11,15,18,22,24,26-27,38-40H,6-8,10,12-14,16-17,19-21,23,25,28-37H2,1-5H3/b11-9-,18-15-,26-22-,27-24-.

What are the key properties of [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 768.03 g/mol, XLogP of 9.48, 35 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tetradecanoyloxy-2-[(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134773592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).