3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane

C19H36O4 — CID 102038646

IUPAC3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane
SMILESCCCCC1(CCCC)OOC2(CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C19H36O4/c1-6-8-12-18(13-9-7-2)20-22-19(23-21-18)14-10-16(11-15-19)17(3,4)5/h16H,6-15H2,1-5H3
InChIKeyKQIQGMCXWVWCFS-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.91
Rot. Bonds6

About 3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane

3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane (PubChem CID 102038646) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane
PubChem CID102038646
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane
SMILESCCCCC1(CCCC)OOC2(CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C19H36O4/c1-6-8-12-18(13-9-7-2)20-22-19(23-21-18)14-10-16(11-15-19)17(3,4)5/h16H,6-15H2,1-5H3
InChIKeyKQIQGMCXWVWCFS-UHFFFAOYSA-N
XLogP5.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane (CID 102038646) is 3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane is CCCCC1(CCCC)OOC2(CCC(C(C)(C)C)CC2)OO1.
What is the InChIKey of 3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The InChIKey is KQIQGMCXWVWCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-6-8-12-18(13-9-7-2)20-22-19(23-21-18)14-10-16(11-15-19)17(3,4)5/h16H,6-15H2,1-5H3.
What are the key properties of 3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane has a molecular weight of 328.49 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-9-tert-butyl-1,2,4,5-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 102038646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).