[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate

C43H82NO8P — CID 162817451

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate (PubChem CID 162817451) has the molecular formula C43H82NO8P and a molecular weight of 772.10 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate
• PubChem CID: 162817451
• Molecular Formula: C43H82NO8P
• Molecular Weight: 772.10 g/mol
• Exact Mass: 771.58
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate
• SMILES: CCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-25-14-12-10-8-6-4-2/h10,12,16-17,41H,3-9,11,13-15,18-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1
• InChIKey: LYQNHUUXGYHXPH-VQJSHJPSSA-N
• XLogP: 12.39
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.10
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate (CID 162817451) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate is CCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate?

The InChIKey is LYQNHUUXGYHXPH-VQJSHJPSSA-N. The full InChI is InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-25-14-12-10-8-6-4-2/h10,12,16-17,41H,3-9,11,13-15,18-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate has a molecular weight of 772.10 g/mol, XLogP of 12.39, 41 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] tetracos-15-enoate is sourced from PubChem (CID 162817451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).