[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

C42H78NO7P — CID 138118937

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138118937) has the molecular formula C42H78NO7P and a molecular weight of 740.06 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138118937
• Molecular Formula: C42H78NO7P
• Molecular Weight: 740.06 g/mol
• Exact Mass: 739.55
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C42H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h8,10,13-16,19-20,41H,3-7,9,11-12,17-18,21-40,43H2,1-2H3,(H,45,46)/b10-8-,15-13-,16-14-,20-19-
• InChIKey: AJVULXRSPFMOKK-MFUIQYNNSA-N
• XLogP: 12.02
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.06
LogP ≤ 5	12.02
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)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138118937) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is CCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is AJVULXRSPFMOKK-MFUIQYNNSA-N. The full InChI is InChI=1S/C42H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h8,10,13-16,19-20,41H,3-7,9,11-12,17-18,21-40,43H2,1-2H3,(H,45,46)/b10-8-,15-13-,16-14-,20-19-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 740.06 g/mol, XLogP of 12.02, 39 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)-hexadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138118937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).