[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate

C41H76NO7P — CID 75958014

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate (PubChem CID 75958014) has the molecular formula C41H76NO7P and a molecular weight of 726.03 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate
• PubChem CID: 75958014
• Molecular Formula: C41H76NO7P
• Molecular Weight: 726.03 g/mol
• Exact Mass: 725.54
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate
• SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,33,36,40H,3-5,7,9-11,13,15-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)
• InChIKey: HPHHFTRFOIRIAI-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.03
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate (CID 75958014) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate?

The InChIKey is HPHHFTRFOIRIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,33,36,40H,3-5,7,9-11,13,15-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45).

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate has a molecular weight of 726.03 g/mol, XLogP of 11.98, 38 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-octadec-1-enoxypropan-2-yl] octadeca-9,12,15-trienoate is sourced from PubChem (CID 75958014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).