[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate

C37H70NO8P — CID 134756129

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134756129) has the molecular formula C37H70NO8P and a molecular weight of 687.94 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134756129
• Molecular Formula: C37H70NO8P
• Molecular Weight: 687.94 g/mol
• Exact Mass: 687.48
• IUPAC Name: [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h18-19,22-23,35H,3-17,20-21,24-34,38H2,1-2H3,(H,41,42)/b19-18+,23-22+/t35-/m0/s1
• InChIKey: OQWITPFGQMULBA-LLNZPWEOSA-N
• XLogP: 10.05
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.94
LogP ≤ 5	10.05
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-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate (CID 134756129) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is OQWITPFGQMULBA-LLNZPWEOSA-N. The full InChI is InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h18-19,22-23,35H,3-17,20-21,24-34,38H2,1-2H3,(H,41,42)/b19-18+,23-22+/t35-/m0/s1.

What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate?

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 687.94 g/mol, XLogP of 10.05, 35 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-dodecanoyloxypropyl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134756129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).