acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione

C31H48N2O7 — CID 156886402

About acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione

acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione (PubChem CID 156886402) has the molecular formula C31H48N2O7 and a molecular weight of 560.73 g/mol. Its IUPAC name is acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione.

Molecular Properties

• Compound Name: acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione
• PubChem CID: 156886402
• Molecular Formula: C31H48N2O7
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.35
• IUPAC Name: acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione
• SMILES: CC1CCC(=O)NC1=O.CC=O.Cc1cc(OCCN2CCC(C(=O)OC(C)(C)C)CC2)ccc1C(=O)C(C)C
• InChI: InChI=1S/C23H35NO4.C6H9NO2.C2H4O/c1-16(2)21(25)20-8-7-19(15-17(20)3)27-14-13-24-11-9-18(10-12-24)22(26)28-23(4,5)6;1-4-2-3-5(8)7-6(4)9;1-2-3/h7-8,15-16,18H,9-14H2,1-6H3;4H,2-3H2,1H3,(H,7,8,9);2H,1H3
• InChIKey: VIRSJRJAFUIENJ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione?

The IUPAC name of acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione (CID 156886402) is acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione.

What is the SMILES notation for acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione?

The canonical SMILES for acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione is CC1CCC(=O)NC1=O.CC=O.Cc1cc(OCCN2CCC(C(=O)OC(C)(C)C)CC2)ccc1C(=O)C(C)C.

What is the InChIKey of acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione?

The InChIKey is VIRSJRJAFUIENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4.C6H9NO2.C2H4O/c1-16(2)21(25)20-8-7-19(15-17(20)3)27-14-13-24-11-9-18(10-12-24)22(26)28-23(4,5)6;1-4-2-3-5(8)7-6(4)9;1-2-3/h7-8,15-16,18H,9-14H2,1-6H3;4H,2-3H2,1H3,(H,7,8,9);2H,1H3.

What are the key properties of acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione?

acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione has a molecular weight of 560.73 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione is sourced from PubChem (CID 156886402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).