[2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate

C39H76NO8P — CID 129319300

About [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate

[2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate (PubChem CID 129319300) has the molecular formula C39H76NO8P and a molecular weight of 718.01 g/mol. Its IUPAC name is [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate
• PubChem CID: 129319300
• Molecular Formula: C39H76NO8P
• Molecular Weight: 718.01 g/mol
• Exact Mass: 717.53
• IUPAC Name: [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OCCN
• InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)46-36-37(48-49(43,44)47-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17+
• InChIKey: BLMYNJDXEOSYBR-ISLYRVAYSA-N
• XLogP: 11.05
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.01
LogP ≤ 5	11.05
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 [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate?

The IUPAC name of [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate (CID 129319300) is [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate.

What is the SMILES notation for [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate?

The canonical SMILES for [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OCCN.

What is the InChIKey of [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate?

The InChIKey is BLMYNJDXEOSYBR-ISLYRVAYSA-N. The full InChI is InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)46-36-37(48-49(43,44)47-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17+.

What are the key properties of [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate?

[2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate has a molecular weight of 718.01 g/mol, XLogP of 11.05, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 129319300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).