[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate

C38H73O9P — CID 165250163

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate (PubChem CID 165250163) has the molecular formula C38H73O9P and a molecular weight of 704.97 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate
• PubChem CID: 165250163
• Molecular Formula: C38H73O9P
• Molecular Weight: 704.97 g/mol
• Exact Mass: 704.50
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C38H73O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-44-34-37(35-46-48(42,43)45-33-36(40)32-39)47-38(41)30-28-26-24-22-14-12-10-8-6-4-2/h13,15,17-18,36-37,39-40H,3-12,14,16,19-35H2,1-2H3,(H,42,43)/b15-13-,18-17-
• InChIKey: LQDQWTIGISFYQE-SAYPXFITSA-N
• XLogP: 9.92
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.97
LogP ≤ 5	9.92
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-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate (CID 165250163) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate is CCCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate?

The InChIKey is LQDQWTIGISFYQE-SAYPXFITSA-N. The full InChI is InChI=1S/C38H73O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-44-34-37(35-46-48(42,43)45-33-36(40)32-39)47-38(41)30-28-26-24-22-14-12-10-8-6-4-2/h13,15,17-18,36-37,39-40H,3-12,14,16,19-35H2,1-2H3,(H,42,43)/b15-13-,18-17-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate has a molecular weight of 704.97 g/mol, XLogP of 9.92, 37 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-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] tridecanoate is sourced from PubChem (CID 165250163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).