8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane

C13H24O2 — CID 581554

IUPAC8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane
SMILESCCCCC1CCC2(C1)OC(C)C(C)O2
InChIInChI=1S/C13H24O2/c1-4-5-6-12-7-8-13(9-12)14-10(2)11(3)15-13/h10-12H,4-9H2,1-3H3
InChIKeyRTSYSPMKCKIRRP-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.50
Rot. Bonds3

About 8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane

8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane (PubChem CID 581554) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane
PubChem CID581554
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane
SMILESCCCCC1CCC2(C1)OC(C)C(C)O2
InChIInChI=1S/C13H24O2/c1-4-5-6-12-7-8-13(9-12)14-10(2)11(3)15-13/h10-12H,4-9H2,1-3H3
InChIKeyRTSYSPMKCKIRRP-UHFFFAOYSA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of 8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane (CID 581554) is 8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for 8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for 8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane is CCCCC1CCC2(C1)OC(C)C(C)O2.
What is the InChIKey of 8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane?
The InChIKey is RTSYSPMKCKIRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-5-6-12-7-8-13(9-12)14-10(2)11(3)15-13/h10-12H,4-9H2,1-3H3.
What are the key properties of 8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane?
8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane has a molecular weight of 212.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2,3-dimethyl-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 581554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).