[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate

C34H66NO8P — CID 134726735

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate (PubChem CID 134726735) has the molecular formula C34H66NO8P and a molecular weight of 647.88 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate
• PubChem CID: 134726735
• Molecular Formula: C34H66NO8P
• Molecular Weight: 647.88 g/mol
• Exact Mass: 647.45
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35)43-34(37)27-25-23-20-12-10-8-6-4-2/h18-19,32H,3-17,20-31,35H2,1-2H3,(H,38,39)/b19-18+/t32-/m0/s1
• InChIKey: DHVZZHXEDAZVNJ-VPMFTYDKSA-N
• XLogP: 9.10
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.88
LogP ≤ 5	9.10
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-undecanoyloxypropyl] (E)-octadec-6-enoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate (CID 134726735) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate is CCCCCCCCCCC/C=C/CCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate?

The InChIKey is DHVZZHXEDAZVNJ-VPMFTYDKSA-N. The full InChI is InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35)43-34(37)27-25-23-20-12-10-8-6-4-2/h18-19,32H,3-17,20-31,35H2,1-2H3,(H,38,39)/b19-18+/t32-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] (E)-octadec-6-enoate has a molecular weight of 647.88 g/mol, XLogP of 9.10, 33 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-undecanoyloxypropyl] (E)-octadec-6-enoate is sourced from PubChem (CID 134726735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).