3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane

C12H22O3 — CID 70895234

IUPAC3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane
SMILESCCC(C)C1COC2(CCOCC2)OC1
InChIInChI=1S/C12H22O3/c1-3-10(2)11-8-14-12(15-9-11)4-6-13-7-5-12/h10-11H,3-9H2,1-2H3
InChIKeyYZRZEOUCVHNYCS-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.20
Rot. Bonds2

About 3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane

3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane (PubChem CID 70895234) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane
PubChem CID70895234
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane
SMILESCCC(C)C1COC2(CCOCC2)OC1
InChIInChI=1S/C12H22O3/c1-3-10(2)11-8-14-12(15-9-11)4-6-13-7-5-12/h10-11H,3-9H2,1-2H3
InChIKeyYZRZEOUCVHNYCS-UHFFFAOYSA-N
XLogP2.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane?
The IUPAC name of 3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane (CID 70895234) is 3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane is CCC(C)C1COC2(CCOCC2)OC1.
What is the InChIKey of 3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane?
The InChIKey is YZRZEOUCVHNYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-10(2)11-8-14-12(15-9-11)4-6-13-7-5-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane?
3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane has a molecular weight of 214.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,5,9-trioxaspiro[5.5]undecane is sourced from PubChem (CID 70895234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).