[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate

C31H60NO8P — CID 138140932

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 138140932) has the molecular formula C31H60NO8P and a molecular weight of 605.79 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 138140932
• Molecular Formula: C31H60NO8P
• Molecular Weight: 605.79 g/mol
• Exact Mass: 605.41
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C31H60NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h13-14,29H,3-12,15-28,32H2,1-2H3,(H,35,36)/b14-13-
• InChIKey: CZZIOMXOCHAXQN-YPKPFQOOSA-N
• XLogP: 7.93
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.79
LogP ≤ 5	7.93
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate (CID 138140932) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is CZZIOMXOCHAXQN-YPKPFQOOSA-N. The full InChI is InChI=1S/C31H60NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h13-14,29H,3-12,15-28,32H2,1-2H3,(H,35,36)/b14-13-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 605.79 g/mol, XLogP of 7.93, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138140932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).