[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate

C45H75NO6 — CID 100931445

About [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate

[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate (PubChem CID 100931445) has the molecular formula C45H75NO6 and a molecular weight of 726.10 g/mol. Its IUPAC name is [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate
• PubChem CID: 100931445
• Molecular Formula: C45H75NO6
• Molecular Weight: 726.10 g/mol
• Exact Mass: 725.56
• IUPAC Name: [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)c1cccnc1)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C45H75NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43(47)50-39-42(40-51-45(49)41-34-33-37-46-38-41)52-44(48)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34,37-38,42H,3-16,21-32,35-36,39-40H2,1-2H3/b19-17-,20-18-/t42-/m0/s1
• InChIKey: MUWHWBXKCJRLQK-XZIBJWJKSA-N
• XLogP: 12.77
• TPSA: 91.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.10
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate?

The IUPAC name of [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate (CID 100931445) is [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate.

What is the SMILES notation for [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate?

The canonical SMILES for [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)c1cccnc1)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate?

The InChIKey is MUWHWBXKCJRLQK-XZIBJWJKSA-N. The full InChI is InChI=1S/C45H75NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43(47)50-39-42(40-51-45(49)41-34-33-37-46-38-41)52-44(48)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34,37-38,42H,3-16,21-32,35-36,39-40H2,1-2H3/b19-17-,20-18-/t42-/m0/s1.

What are the key properties of [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate?

[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate has a molecular weight of 726.10 g/mol, XLogP of 12.77, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] pyridine-3-carboxylate is sourced from PubChem (CID 100931445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).