[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate

C38H75O9P — CID 165198136

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate (PubChem CID 165198136) has the molecular formula C38H75O9P and a molecular weight of 706.98 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate
• PubChem CID: 165198136
• Molecular Formula: C38H75O9P
• Molecular Weight: 706.98 g/mol
• Exact Mass: 706.51
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate
• SMILES: CCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H75O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-38(41)47-37(35-46-48(42,43)45-33-36(40)32-39)34-44-31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,36-37,39-40H,3-11,13,15-35H2,1-2H3,(H,42,43)/b14-12-
• InChIKey: CRJINAVZFKZAOO-OWBHPGMISA-N
• XLogP: 10.14
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.98
LogP ≤ 5	10.14
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)-pentadec-9-enoxy]propan-2-yl] heptadecanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate (CID 165198136) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate is CCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate?

The InChIKey is CRJINAVZFKZAOO-OWBHPGMISA-N. The full InChI is InChI=1S/C38H75O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-38(41)47-37(35-46-48(42,43)45-33-36(40)32-39)34-44-31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,36-37,39-40H,3-11,13,15-35H2,1-2H3,(H,42,43)/b14-12-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] heptadecanoate has a molecular weight of 706.98 g/mol, XLogP of 10.14, 38 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)-pentadec-9-enoxy]propan-2-yl] heptadecanoate is sourced from PubChem (CID 165198136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).