[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate

C39H76NO8P — CID 75957863

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate (PubChem CID 75957863) has the molecular formula C39H76NO8P and a molecular weight of 718.01 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate
• PubChem CID: 75957863
• Molecular Formula: C39H76NO8P
• Molecular Weight: 718.01 g/mol
• Exact Mass: 717.53
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate
• SMILES: CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,37H,3-13,15,17-36,40H2,1-2H3,(H,43,44)
• InChIKey: XQWOAWVAWAXMKM-UHFFFAOYSA-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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate (CID 75957863) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate is CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate?

The InChIKey is XQWOAWVAWAXMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,37H,3-13,15,17-36,40H2,1-2H3,(H,43,44).

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate 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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadec-9-enoyloxypropyl] octadecanoate is sourced from PubChem (CID 75957863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).