[3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H84NO9P — CID 138214703

About [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138214703) has the molecular formula C44H84NO9P and a molecular weight of 802.13 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138214703
• Molecular Formula: C44H84NO9P
• Molecular Weight: 802.13 g/mol
• Exact Mass: 801.59
• IUPAC Name: [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C44H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-24-21-20-22-25-29-33-42-41(54-42)32-28-9-7-2/h25,29,40-42H,6-24,26-28,30-39H2,1-5H3/b29-25-
• InChIKey: MUQKYUKHMALXJI-GNVQSUKOSA-N
• XLogP: 10.94
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.13
LogP ≤ 5	10.94
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-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138214703) is [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CC1OC1CCCCC.

What is the InChIKey of [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MUQKYUKHMALXJI-GNVQSUKOSA-N. The full InChI is InChI=1S/C44H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-24-21-20-22-25-29-33-42-41(54-42)32-28-9-7-2/h25,29,40-42H,6-24,26-28,30-39H2,1-5H3/b29-25-.

What are the key properties of [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 802.13 g/mol, XLogP of 10.94, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-octadecanoyloxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138214703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).