[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate

C33H62NO8P — CID 134729107

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate (PubChem CID 134729107) has the molecular formula C33H62NO8P and a molecular weight of 631.83 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate
• PubChem CID: 134729107
• Molecular Formula: C33H62NO8P
• Molecular Weight: 631.83 g/mol
• Exact Mass: 631.42
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate
• SMILES: CCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C33H62NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34)29-39-32(35)25-23-21-19-10-8-6-4-2/h14-15,17-18,31H,3-13,16,19-30,34H2,1-2H3,(H,37,38)/b15-14+,18-17+/t31-/m1/s1
• InChIKey: FDVJNRYZZRQMOQ-NHNUEECSSA-N
• XLogP: 8.49
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.83
LogP ≤ 5	8.49
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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate (CID 134729107) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate is CCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate?

The InChIKey is FDVJNRYZZRQMOQ-NHNUEECSSA-N. The full InChI is InChI=1S/C33H62NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34)29-39-32(35)25-23-21-19-10-8-6-4-2/h14-15,17-18,31H,3-13,16,19-30,34H2,1-2H3,(H,37,38)/b15-14+,18-17+/t31-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate has a molecular weight of 631.83 g/mol, XLogP of 8.49, 31 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate is sourced from PubChem (CID 134729107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).