[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate

C41H74NO8P — CID 138267829

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate (PubChem CID 138267829) has the molecular formula C41H74NO8P and a molecular weight of 740.02 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
• PubChem CID: 138267829
• Molecular Formula: C41H74NO8P
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
• SMILES: CCCCC/C=C/C/C=C/C=C\C=C/C1OC1CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-34-46-36-38(37-48-51(44,45)47-35-33-42)49-41(43)32-29-31-40-39(50-40)30-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,19,21,23,25,27,30,38-40H,3-11,13,15-18,20,22,24,26,28-29,31-37,42H2,1-2H3,(H,44,45)/b14-12+,21-19+,25-23-,30-27-
• InChIKey: TXBKUIWWXSVPFN-QUIAOFBHSA-N
• XLogP: 10.62
• TPSA: 129.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	10.62
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate (CID 138267829) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate is CCCCC/C=C/C/C=C/C=C\C=C/C1OC1CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

The InChIKey is TXBKUIWWXSVPFN-QUIAOFBHSA-N. The full InChI is InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-34-46-36-38(37-48-51(44,45)47-35-33-42)49-41(43)32-29-31-40-39(50-40)30-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,19,21,23,25,27,30,38-40H,3-11,13,15-18,20,22,24,26,28-29,31-37,42H2,1-2H3,(H,44,45)/b14-12+,21-19+,25-23-,30-27-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate has a molecular weight of 740.02 g/mol, XLogP of 10.62, 37 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-hexadecoxypropan-2-yl] 4-[3-[(1Z,3Z,5E,8E)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 138267829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).