tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate

C22H36N2O2 — CID 138711873

About tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate (PubChem CID 138711873) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate
• PubChem CID: 138711873
• Molecular Formula: C22H36N2O2
• Molecular Weight: 360.54 g/mol
• Exact Mass: 360.28
• IUPAC Name: tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate
• SMILES: C=C(/C=C/C1=C(C)CCCC1(C)C)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C22H36N2O2/c1-17-9-8-12-22(6,7)19(17)11-10-18(2)23-13-15-24(16-14-23)20(25)26-21(3,4)5/h10-11H,2,8-9,12-16H2,1,3-7H3/b11-10+
• InChIKey: PQMVMTDRDRLZAT-ZHACJKMWSA-N
• XLogP: 5.14
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate (CID 138711873) is tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate is C=C(/C=C/C1=C(C)CCCC1(C)C)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate?

The InChIKey is PQMVMTDRDRLZAT-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-17-9-8-12-22(6,7)19(17)11-10-18(2)23-13-15-24(16-14-23)20(25)26-21(3,4)5/h10-11H,2,8-9,12-16H2,1,3-7H3/b11-10+.

What are the key properties of tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate has a molecular weight of 360.54 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dien-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138711873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).