[(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H76NO9P — CID 156989056

About [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156989056) has the molecular formula C40H76NO9P and a molecular weight of 746.02 g/mol. Its IUPAC name is [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156989056
• Molecular Formula: C40H76NO9P
• Molecular Weight: 746.02 g/mol
• Exact Mass: 745.53
• IUPAC Name: [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C40H76NO9P/c1-6-8-10-12-14-15-16-17-18-22-27-31-40(43)49-36(35-48-51(44,45)47-33-32-41(3,4)5)34-46-39(42)30-26-23-19-21-25-29-38-37(50-38)28-24-20-13-11-9-7-2/h20,24,36-38H,6-19,21-23,25-35H2,1-5H3/b24-20-/t36-,37?,38?/m1/s1
• InChIKey: RGMCNUIVNXYJIO-VVMVSVTESA-N
• XLogP: 9.38
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.02
LogP ≤ 5	9.38
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 [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156989056) is [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RGMCNUIVNXYJIO-VVMVSVTESA-N. The full InChI is InChI=1S/C40H76NO9P/c1-6-8-10-12-14-15-16-17-18-22-27-31-40(43)49-36(35-48-51(44,45)47-33-32-41(3,4)5)34-46-39(42)30-26-23-19-21-25-29-38-37(50-38)28-24-20-13-11-9-7-2/h20,24,36-38H,6-19,21-23,25-35H2,1-5H3/b24-20-/t36-,37?,38?/m1/s1.

What are the key properties of [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 746.02 g/mol, XLogP of 9.38, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156989056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).