[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate

C37H72NO8P — CID 131821051

About [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate (PubChem CID 131821051) has the molecular formula C37H72NO8P and a molecular weight of 689.96 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
• PubChem CID: 131821051
• Molecular Formula: C37H72NO8P
• Molecular Weight: 689.96 g/mol
• Exact Mass: 689.50
• IUPAC Name: [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C
• InChI: InChI=1S/C37H72NO8P/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3)4)46-37(40)30-28-26-24-22-19-16-14-12-10-8-6-2/h12,14,35H,5-11,13,15-34H2,1-4H3,(H,41,42)/b14-12-
• InChIKey: RQKNOMSXSZVFDR-OWBHPGMISA-N
• XLogP: 10.10
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.96
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	1
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-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

The IUPAC name of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate (CID 131821051) is [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate.

What is the SMILES notation for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

The canonical SMILES for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C.

What is the InChIKey of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

The InChIKey is RQKNOMSXSZVFDR-OWBHPGMISA-N. The full InChI is InChI=1S/C37H72NO8P/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3)4)46-37(40)30-28-26-24-22-19-16-14-12-10-8-6-2/h12,14,35H,5-11,13,15-34H2,1-4H3,(H,41,42)/b14-12-.

What are the key properties of [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate?

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate has a molecular weight of 689.96 g/mol, XLogP of 10.10, 35 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate is sourced from PubChem (CID 131821051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).