[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C43H78NO8P — CID 138316183

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138316183) has the molecular formula C43H78NO8P and a molecular weight of 768.07 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138316183
• Molecular Formula: C43H78NO8P
• Molecular Weight: 768.07 g/mol
• Exact Mass: 767.55
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,41H,3-7,9,12,15,19-40,44H2,1-2H3,(H,47,48)/b10-8-,13-11-,16-14-,18-17-
• InChIKey: ZRHUEGCWTJZFOZ-ZJCTUUHQSA-N
• XLogP: 11.94
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	11.94
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 138316183) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is ZRHUEGCWTJZFOZ-ZJCTUUHQSA-N. The full InChI is InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,41H,3-7,9,12,15,19-40,44H2,1-2H3,(H,47,48)/b10-8-,13-11-,16-14-,18-17-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 768.07 g/mol, XLogP of 11.94, 39 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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138316183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).