[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate

C35H70NO7P — CID 138256094

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 138256094) has the molecular formula C35H70NO7P and a molecular weight of 647.92 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate
• PubChem CID: 138256094
• Molecular Formula: C35H70NO7P
• Molecular Weight: 647.92 g/mol
• Exact Mass: 647.49
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C35H70NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(37)43-34(33-42-44(38,39)41-31-29-36)32-40-30-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,34H,3-12,14,16-33,36H2,1-2H3,(H,38,39)/b15-13-
• InChIKey: RTNOJYUPSQPPGC-SQFISAMPSA-N
• XLogP: 9.97
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.92
LogP ≤ 5	9.97
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-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate (CID 138256094) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate?

The InChIKey is RTNOJYUPSQPPGC-SQFISAMPSA-N. The full InChI is InChI=1S/C35H70NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(37)43-34(33-42-44(38,39)41-31-29-36)32-40-30-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,34H,3-12,14,16-33,36H2,1-2H3,(H,38,39)/b15-13-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 647.92 g/mol, XLogP of 9.97, 35 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-tetradecoxypropan-2-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 138256094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).