5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one

C13H24O2 — CID 155359006

IUPAC5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one
SMILESCC(C)C(C)C1(C(C)(C)C)CCC(=O)O1
InChIInChI=1S/C13H24O2/c1-9(2)10(3)13(12(4,5)6)8-7-11(14)15-13/h9-10H,7-8H2,1-6H3
InChIKeyQZXFMYDIHFYBML-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.40
Rot. Bonds2

About 5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one

5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one (PubChem CID 155359006) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one.

Molecular Properties

Compound Name5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one
PubChem CID155359006
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one
SMILESCC(C)C(C)C1(C(C)(C)C)CCC(=O)O1
InChIInChI=1S/C13H24O2/c1-9(2)10(3)13(12(4,5)6)8-7-11(14)15-13/h9-10H,7-8H2,1-6H3
InChIKeyQZXFMYDIHFYBML-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one?
The IUPAC name of 5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one (CID 155359006) is 5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one.
What is the SMILES notation for 5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one?
The canonical SMILES for 5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one is CC(C)C(C)C1(C(C)(C)C)CCC(=O)O1.
What is the InChIKey of 5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one?
The InChIKey is QZXFMYDIHFYBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-9(2)10(3)13(12(4,5)6)8-7-11(14)15-13/h9-10H,7-8H2,1-6H3.
What are the key properties of 5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one?
5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-(3-methylbutan-2-yl)oxolan-2-one is sourced from PubChem (CID 155359006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).