9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane

C20H40N2O — CID 138656844

IUPAC9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCC(C)(C)CCCCN1CCOC2(CCN(C(C)(C)C)CC2)C1
InChIInChI=1S/C20H40N2O/c1-18(2,3)9-7-8-12-21-15-16-23-20(17-21)10-13-22(14-11-20)19(4,5)6/h7-17H2,1-6H3
InChIKeyXGULHHANYDKRQO-UHFFFAOYSA-N
MW324.55 g/mol
LogP4.17
Rot. Bonds4

About 9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane

9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 138656844) has the molecular formula C20H40N2O and a molecular weight of 324.55 g/mol. Its IUPAC name is 9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID138656844
Molecular FormulaC20H40N2O
Molecular Weight324.55 g/mol
Exact Mass324.31
IUPAC Name9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCC(C)(C)CCCCN1CCOC2(CCN(C(C)(C)C)CC2)C1
InChIInChI=1S/C20H40N2O/c1-18(2,3)9-7-8-12-21-15-16-23-20(17-21)10-13-22(14-11-20)19(4,5)6/h7-17H2,1-6H3
InChIKeyXGULHHANYDKRQO-UHFFFAOYSA-N
XLogP4.17
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 138656844) is 9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane is CC(C)(C)CCCCN1CCOC2(CCN(C(C)(C)C)CC2)C1.
What is the InChIKey of 9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is XGULHHANYDKRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O/c1-18(2,3)9-7-8-12-21-15-16-23-20(17-21)10-13-22(14-11-20)19(4,5)6/h7-17H2,1-6H3.
What are the key properties of 9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 324.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-4-(5,5-dimethylhexyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 138656844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).