[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H80NO8P — CID 134736450

About [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134736450) has the molecular formula C43H80NO8P and a molecular weight of 770.09 g/mol. Its IUPAC name is [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134736450
• Molecular Formula: C43H80NO8P
• Molecular Weight: 770.09 g/mol
• Exact Mass: 769.56
• IUPAC Name: [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6,13,15,19,21,41H,1,7-12,14,16-18,20,22-40H2,2-5H3/b15-13+,21-19+/t41-/m1/s1
• InChIKey: HSRMBTDHMVREOB-OEGSBGFCSA-N
• XLogP: 11.11
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.09
LogP ≤ 5	11.11
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 [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134736450) is [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C=CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HSRMBTDHMVREOB-OEGSBGFCSA-N. The full InChI is InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6,13,15,19,21,41H,1,7-12,14,16-18,20,22-40H2,2-5H3/b15-13+,21-19+/t41-/m1/s1.

What are the key properties of [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 770.09 g/mol, XLogP of 11.11, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134736450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).