5-tert-butyl-2,2-dimethylfuran-3-one

C10H16O2 — CID 565429

IUPAC5-tert-butyl-2,2-dimethylfuran-3-one
SMILESCC(C)(C)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C10H16O2/c1-9(2,3)8-6-7(11)10(4,5)12-8/h6H,1-5H3
InChIKeyLPIRSMADTLGVJG-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.29
Rot. Bonds

About 5-tert-butyl-2,2-dimethylfuran-3-one

5-tert-butyl-2,2-dimethylfuran-3-one (PubChem CID 565429) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-tert-butyl-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-tert-butyl-2,2-dimethylfuran-3-one
PubChem CID565429
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name5-tert-butyl-2,2-dimethylfuran-3-one
SMILESCC(C)(C)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C10H16O2/c1-9(2,3)8-6-7(11)10(4,5)12-8/h6H,1-5H3
InChIKeyLPIRSMADTLGVJG-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,2-dimethylfuran-3-one?
The IUPAC name of 5-tert-butyl-2,2-dimethylfuran-3-one (CID 565429) is 5-tert-butyl-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-tert-butyl-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-tert-butyl-2,2-dimethylfuran-3-one is CC(C)(C)C1=CC(=O)C(C)(C)O1.
What is the InChIKey of 5-tert-butyl-2,2-dimethylfuran-3-one?
The InChIKey is LPIRSMADTLGVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2,3)8-6-7(11)10(4,5)12-8/h6H,1-5H3.
What are the key properties of 5-tert-butyl-2,2-dimethylfuran-3-one?
5-tert-butyl-2,2-dimethylfuran-3-one has a molecular weight of 168.24 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,2-dimethylfuran-3-one is sourced from PubChem (CID 565429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).