[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate

C38H74NO8P — CID 134725805

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate (PubChem CID 134725805) has the molecular formula C38H74NO8P and a molecular weight of 703.98 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate
• PubChem CID: 134725805
• Molecular Formula: C38H74NO8P
• Molecular Weight: 703.98 g/mol
• Exact Mass: 703.52
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-22-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/b15-13+/t36-/m0/s1
• InChIKey: CZMBAPJZBLKTRH-BNAJAEFASA-N
• XLogP: 10.66
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.98
LogP ≤ 5	10.66
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 [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate (CID 134725805) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate is CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate?

The InChIKey is CZMBAPJZBLKTRH-BNAJAEFASA-N. The full InChI is InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-22-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/b15-13+/t36-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate has a molecular weight of 703.98 g/mol, XLogP of 10.66, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (E)-icos-13-enoate is sourced from PubChem (CID 134725805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).