1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one

C13H20O2 — CID 12610611

IUPAC1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(C(C)(C)C)o1
InChIInChI=1S/C13H20O2/c1-12(2,3)10-8-7-9(15-10)11(14)13(4,5)6/h7-8H,1-6H3
InChIKeyXNRQZKXODHVFNU-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.81
Rot. Bonds1

About 1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one

1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 12610611) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one
PubChem CID12610611
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc(C(C)(C)C)o1
InChIInChI=1S/C13H20O2/c1-12(2,3)10-8-7-9(15-10)11(14)13(4,5)6/h7-8H,1-6H3
InChIKeyXNRQZKXODHVFNU-UHFFFAOYSA-N
XLogP3.81
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one (CID 12610611) is 1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc(C(C)(C)C)o1.
What is the InChIKey of 1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is XNRQZKXODHVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)10-8-7-9(15-10)11(14)13(4,5)6/h7-8H,1-6H3.
What are the key properties of 1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one?
1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylfuran-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 12610611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).