7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane

C16H30O2 — CID 20747800

IUPAC7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane
SMILESCC(C)(C)C1CCC2(CC1C(C)(C)C)OCCO2
InChIInChI=1S/C16H30O2/c1-14(2,3)12-7-8-16(17-9-10-18-16)11-13(12)15(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyMRWNGOLFVXZUDZ-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.24
Rot. Bonds

About 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane

7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane (PubChem CID 20747800) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane
PubChem CID20747800
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane
SMILESCC(C)(C)C1CCC2(CC1C(C)(C)C)OCCO2
InChIInChI=1S/C16H30O2/c1-14(2,3)12-7-8-16(17-9-10-18-16)11-13(12)15(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyMRWNGOLFVXZUDZ-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane (CID 20747800) is 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane is CC(C)(C)C1CCC2(CC1C(C)(C)C)OCCO2.
What is the InChIKey of 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is MRWNGOLFVXZUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-14(2,3)12-7-8-16(17-9-10-18-16)11-13(12)15(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane?
7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 254.41 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 20747800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).