[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate

C47H85NO2 — CID 172949810

About [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate (PubChem CID 172949810) has the molecular formula C47H85NO2 and a molecular weight of 696.20 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate.

Molecular Properties

• Compound Name: [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
• PubChem CID: 172949810
• Molecular Formula: C47H85NO2
• Molecular Weight: 696.20 g/mol
• Exact Mass: 695.66
• IUPAC Name: [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCN1CCCCC1
• InChI: InChI=1S/C47H85NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-40-46(50-47(49)42-36-39-45-48-43-37-33-38-44-48)41-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46H,3-10,15-16,21-45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: ZAPKDZCDOLFTMY-MAZCIEHSSA-N
• XLogP: 14.96
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.20
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate?

The IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate (CID 172949810) is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate.

What is the SMILES notation for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate?

The canonical SMILES for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCN1CCCCC1.

What is the InChIKey of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate?

The InChIKey is ZAPKDZCDOLFTMY-MAZCIEHSSA-N. The full InChI is InChI=1S/C47H85NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-40-46(50-47(49)42-36-39-45-48-43-37-33-38-44-48)41-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46H,3-10,15-16,21-45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate?

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate has a molecular weight of 696.20 g/mol, XLogP of 14.96, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate is sourced from PubChem (CID 172949810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).