[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate

C42H82NO7P — CID 138251665

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate (PubChem CID 138251665) has the molecular formula C42H82NO7P and a molecular weight of 744.09 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate
• PubChem CID: 138251665
• Molecular Formula: C42H82NO7P
• Molecular Weight: 744.09 g/mol
• Exact Mass: 743.58
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,41H,3-11,13,15-17,19,21-40,43H2,1-2H3,(H,45,46)/b14-12-,20-18-
• InChIKey: RFTPUUZWKFLITN-MLWYYCKJSA-N
• XLogP: 12.47
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.09
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate (CID 138251665) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate?

The InChIKey is RFTPUUZWKFLITN-MLWYYCKJSA-N. The full InChI is InChI=1S/C42H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,41H,3-11,13,15-17,19,21-40,43H2,1-2H3,(H,45,46)/b14-12-,20-18-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate has a molecular weight of 744.09 g/mol, XLogP of 12.47, 41 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl] nonadecanoate is sourced from PubChem (CID 138251665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).