2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine

C38H67NO5 — CID 23615011

About 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine

2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine (PubChem CID 23615011) has the molecular formula C38H67NO5 and a molecular weight of 617.96 g/mol. Its IUPAC name is 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine.

Molecular Properties

• Compound Name: 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine
• PubChem CID: 23615011
• Molecular Formula: C38H67NO5
• Molecular Weight: 617.96 g/mol
• Exact Mass: 617.50
• IUPAC Name: 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine
• SMILES: CCCCCCCCOC1(OCCCCCCCC)CC(C)(C)N(OC(C)c2ccc(OCC3CO3)cc2)C(CC)(CC)C1
• InChI: InChI=1S/C38H67NO5/c1-8-12-14-16-18-20-26-42-38(43-27-21-19-17-15-13-9-2)30-36(6,7)39(37(10-3,11-4)31-38)44-32(5)33-22-24-34(25-23-33)40-28-35-29-41-35/h22-25,32,35H,8-21,26-31H2,1-7H3
• InChIKey: JHRXNMUMBVGIQX-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 52.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.96
LogP ≤ 5	10.34
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine?

The IUPAC name of 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine (CID 23615011) is 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine.

What is the SMILES notation for 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine?

The canonical SMILES for 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine is CCCCCCCCOC1(OCCCCCCCC)CC(C)(C)N(OC(C)c2ccc(OCC3CO3)cc2)C(CC)(CC)C1.

What is the InChIKey of 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine?

The InChIKey is JHRXNMUMBVGIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67NO5/c1-8-12-14-16-18-20-26-42-38(43-27-21-19-17-15-13-9-2)30-36(6,7)39(37(10-3,11-4)31-38)44-32(5)33-22-24-34(25-23-33)40-28-35-29-41-35/h22-25,32,35H,8-21,26-31H2,1-7H3.

What are the key properties of 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine?

2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine has a molecular weight of 617.96 g/mol, XLogP of 10.34, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diethyl-6,6-dimethyl-4,4-dioctoxy-1-[1-[4-(oxiran-2-ylmethoxy)phenyl]ethoxy]piperidine is sourced from PubChem (CID 23615011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).