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

C16H30O4 — CID 11266157

IUPAC3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane
SMILESCCCCC1(CCCC)OOC2(CCC(C)CC2)OO1
InChIInChI=1S/C16H30O4/c1-4-6-10-15(11-7-5-2)17-19-16(20-18-15)12-8-14(3)9-13-16/h14H,4-13H2,1-3H3
InChIKeyCZDXMXKFQALTKZ-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.88
Rot. Bonds6

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

3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane (PubChem CID 11266157) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane
PubChem CID11266157
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane
SMILESCCCCC1(CCCC)OOC2(CCC(C)CC2)OO1
InChIInChI=1S/C16H30O4/c1-4-6-10-15(11-7-5-2)17-19-16(20-18-15)12-8-14(3)9-13-16/h14H,4-13H2,1-3H3
InChIKeyCZDXMXKFQALTKZ-UHFFFAOYSA-N
XLogP4.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.88
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-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane (CID 11266157) is 3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane is CCCCC1(CCCC)OOC2(CCC(C)CC2)OO1.
What is the InChIKey of 3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
The InChIKey is CZDXMXKFQALTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-6-10-15(11-7-5-2)17-19-16(20-18-15)12-8-14(3)9-13-16/h14H,4-13H2,1-3H3.
What are the key properties of 3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane?
3,3-dibutyl-9-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane has a molecular weight of 286.41 g/mol, XLogP of 4.88, 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-methyl-1,2,4,5-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 11266157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).