[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate

C43H85O9P — CID 165239070

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate (PubChem CID 165239070) has the molecular formula C43H85O9P and a molecular weight of 777.12 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate
• PubChem CID: 165239070
• Molecular Formula: C43H85O9P
• Molecular Weight: 777.12 g/mol
• Exact Mass: 776.59
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C43H85O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-49-39-42(40-51-53(47,48)50-38-41(45)37-44)52-43(46)35-33-31-29-27-14-12-10-8-6-4-2/h18-19,41-42,44-45H,3-17,20-40H2,1-2H3,(H,47,48)/b19-18-
• InChIKey: JYAACYMTZLEXEM-HNENSFHCSA-N
• XLogP: 12.09
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.12
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	3
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-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate (CID 165239070) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate?

The InChIKey is JYAACYMTZLEXEM-HNENSFHCSA-N. The full InChI is InChI=1S/C43H85O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-49-39-42(40-51-53(47,48)50-38-41(45)37-44)52-43(46)35-33-31-29-27-14-12-10-8-6-4-2/h18-19,41-42,44-45H,3-17,20-40H2,1-2H3,(H,47,48)/b19-18-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate has a molecular weight of 777.12 g/mol, XLogP of 12.09, 43 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetracos-13-enoxy]propan-2-yl] tridecanoate is sourced from PubChem (CID 165239070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).