[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate

C43H76NO8P — CID 75957603

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate (PubChem CID 75957603) has the molecular formula C43H76NO8P and a molecular weight of 766.05 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate
• PubChem CID: 75957603
• Molecular Formula: C43H76NO8P
• Molecular Weight: 766.05 g/mol
• Exact Mass: 765.53
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate
• SMILES: CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC
• InChI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,41H,3-10,15-16,20,24-40,44H2,1-2H3,(H,47,48)
• InChIKey: IFXHBQGHSNUBCV-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.05
LogP ≤ 5	11.72
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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate (CID 75957603) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate is CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate?

The InChIKey is IFXHBQGHSNUBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,41H,3-10,15-16,20,24-40,44H2,1-2H3,(H,47,48).

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate has a molecular weight of 766.05 g/mol, XLogP of 11.72, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate is sourced from PubChem (CID 75957603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).