[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C41H78NO8P — CID 131821053

About [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 131821053) has the molecular formula C41H78NO8P and a molecular weight of 744.05 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 131821053
• Molecular Formula: C41H78NO8P
• Molecular Weight: 744.05 g/mol
• Exact Mass: 743.55
• IUPAC Name: [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C
• InChI: InChI=1S/C41H78NO8P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3)4)37-47-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h13,15,19-20,39H,5-12,14,16-18,21-38H2,1-4H3,(H,45,46)/b15-13-,20-19-
• InChIKey: BPFFRGBDZVPQDY-SESCJMQFSA-N
• XLogP: 11.43
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.05
LogP ≤ 5	11.43
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 [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 131821053) is [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C.

What is the InChIKey of [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is BPFFRGBDZVPQDY-SESCJMQFSA-N. The full InChI is InChI=1S/C41H78NO8P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3)4)37-47-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h13,15,19-20,39H,5-12,14,16-18,21-38H2,1-4H3,(H,45,46)/b15-13-,20-19-.

What are the key properties of [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 744.05 g/mol, XLogP of 11.43, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 131821053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).