4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine

C21H39N — CID 91561481

IUPAC4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine
SMILESCC(C)(C)C1CCCCC=C(C2CC(C(C)(C)C)CCN2)C1
InChIInChI=1S/C21H39N/c1-20(2,3)17-11-9-7-8-10-16(14-17)19-15-18(12-13-22-19)21(4,5)6/h10,17-19,22H,7-9,11-15H2,1-6H3
InChIKeyROJYWKQJWWEDCU-UHFFFAOYSA-N
MW305.55 g/mol
LogP5.95
Rot. Bonds1

About 4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine

4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine (PubChem CID 91561481) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is 4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine.

Molecular Properties

Compound Name4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine
PubChem CID91561481
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Name4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine
SMILESCC(C)(C)C1CCCCC=C(C2CC(C(C)(C)C)CCN2)C1
InChIInChI=1S/C21H39N/c1-20(2,3)17-11-9-7-8-10-16(14-17)19-15-18(12-13-22-19)21(4,5)6/h10,17-19,22H,7-9,11-15H2,1-6H3
InChIKeyROJYWKQJWWEDCU-UHFFFAOYSA-N
XLogP5.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine?
The IUPAC name of 4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine (CID 91561481) is 4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine.
What is the SMILES notation for 4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine?
The canonical SMILES for 4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine is CC(C)(C)C1CCCCC=C(C2CC(C(C)(C)C)CCN2)C1.
What is the InChIKey of 4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine?
The InChIKey is ROJYWKQJWWEDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-20(2,3)17-11-9-7-8-10-16(14-17)19-15-18(12-13-22-19)21(4,5)6/h10,17-19,22H,7-9,11-15H2,1-6H3.
What are the key properties of 4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine?
4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine has a molecular weight of 305.55 g/mol, XLogP of 5.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine is sourced from PubChem (CID 91561481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).