[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate

C35H70NO7P — CID 75957976

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate (PubChem CID 75957976) 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-hexadec-1-enoxypropan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate
• PubChem CID: 75957976
• Molecular Formula: C35H70NO7P
• Molecular Weight: 647.92 g/mol
• Exact Mass: 647.49
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C35H70NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h27,30,34H,3-26,28-29,31-33,36H2,1-2H3,(H,38,39)
• InChIKey: RMKKROAVVNFRJY-UHFFFAOYSA-N
• XLogP: 10.31
• 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	10.31
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate (CID 75957976) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate?

The InChIKey is RMKKROAVVNFRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h27,30,34H,3-26,28-29,31-33,36H2,1-2H3,(H,38,39).

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] tetradecanoate has a molecular weight of 647.92 g/mol, XLogP of 10.31, 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-hexadec-1-enoxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 75957976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).