[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate

C37H71O8P — CID 138229836

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 138229836) has the molecular formula C37H71O8P and a molecular weight of 674.94 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 138229836
• Molecular Formula: C37H71O8P
• Molecular Weight: 674.94 g/mol
• Exact Mass: 674.49
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C37H71O8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42-3)33-43-36(38)31-29-27-25-23-15-13-11-9-7-5-2/h17-18,35H,4-16,19-34H2,1-3H3,(H,40,41)/b18-17-
• InChIKey: OQCATSLGHXOJQM-ZCXUNETKSA-N
• XLogP: 11.33
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.94
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	1
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-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate (CID 138229836) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is OQCATSLGHXOJQM-ZCXUNETKSA-N. The full InChI is InChI=1S/C37H71O8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42-3)33-43-36(38)31-29-27-25-23-15-13-11-9-7-5-2/h17-18,35H,4-16,19-34H2,1-3H3,(H,40,41)/b18-17-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 674.94 g/mol, XLogP of 11.33, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 138229836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).