1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene

C52H99NO5 — CID 144641507

About 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene

1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene (PubChem CID 144641507) has the molecular formula C52H99NO5 and a molecular weight of 818.37 g/mol. Its IUPAC name is 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene.

Molecular Properties

• Compound Name: 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene
• PubChem CID: 144641507
• Molecular Formula: C52H99NO5
• Molecular Weight: 818.37 g/mol
• Exact Mass: 817.75
• IUPAC Name: 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene
• SMILES: C=O.CCCCC/C=C\C/C=C\CCCCCCCCOOCCCCCCCOOCCCCCCCC/C=C\C/C=C\CCCCC.CCCCN1CCCC1
• InChI: InChI=1S/C43H80O4.C8H17N.CH2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40-44-46-42-38-34-31-35-39-43-47-45-41-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-6-9-7-4-5-8-9;1-2/h11-14,17-20H,3-10,15-16,21-43H2,1-2H3;2-8H2,1H3;1H2/b13-11-,14-12-,19-17-,20-18-
• InChIKey: DFVUFPDPZGCSSN-ODACLVRCSA-N
• XLogP: 16.16
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.37
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene?

The IUPAC name of 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene (CID 144641507) is 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene.

What is the SMILES notation for 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene?

The canonical SMILES for 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene is C=O.CCCCC/C=C\C/C=C\CCCCCCCCOOCCCCCCCOOCCCCCCCC/C=C\C/C=C\CCCCC.CCCCN1CCCC1.

What is the InChIKey of 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene?

The InChIKey is DFVUFPDPZGCSSN-ODACLVRCSA-N. The full InChI is InChI=1S/C43H80O4.C8H17N.CH2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-40-44-46-42-38-34-31-35-39-43-47-45-41-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-6-9-7-4-5-8-9;1-2/h11-14,17-20H,3-10,15-16,21-43H2,1-2H3;2-8H2,1H3;1H2/b13-11-,14-12-,19-17-,20-18-;;.

What are the key properties of 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene?

1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene has a molecular weight of 818.37 g/mol, XLogP of 16.16, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene is sourced from PubChem (CID 144641507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).