[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate

C41H78NO8P — CID 162802359

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate (PubChem CID 162802359) has the molecular formula C41H78NO8P and a molecular weight of 744.05 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate
• PubChem CID: 162802359
• Molecular Formula: C41H78NO8P
• Molecular Weight: 744.05 g/mol
• Exact Mass: 743.55
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate
• SMILES: CCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,16-17,39H,3-9,11,13-15,18-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1
• InChIKey: XOTZQQUUCAOSLB-LDLOPFEMSA-N
• XLogP: 11.61
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.05
LogP ≤ 5	11.61
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] docos-13-enoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate (CID 162802359) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate is CCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate?

The InChIKey is XOTZQQUUCAOSLB-LDLOPFEMSA-N. The full InChI is InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,16-17,39H,3-9,11,13-15,18-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradec-9-enoyloxypropyl] docos-13-enoate has a molecular weight of 744.05 g/mol, XLogP of 11.61, 39 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] docos-13-enoate is sourced from PubChem (CID 162802359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).