1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one

C13H20O2 — CID 58782087

IUPAC1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one
SMILESCc1oc(C(C)(C)C)cc1C(=O)C(C)C
InChIInChI=1S/C13H20O2/c1-8(2)12(14)10-7-11(13(4,5)6)15-9(10)3/h7-8H,1-6H3
InChIKeyYYRUHRHXEMVPHL-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.72
Rot. Bonds2

About 1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one

1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one (PubChem CID 58782087) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one
PubChem CID58782087
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one
SMILESCc1oc(C(C)(C)C)cc1C(=O)C(C)C
InChIInChI=1S/C13H20O2/c1-8(2)12(14)10-7-11(13(4,5)6)15-9(10)3/h7-8H,1-6H3
InChIKeyYYRUHRHXEMVPHL-UHFFFAOYSA-N
XLogP3.72
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one (CID 58782087) is 1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one is Cc1oc(C(C)(C)C)cc1C(=O)C(C)C.
What is the InChIKey of 1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one?
The InChIKey is YYRUHRHXEMVPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(2)12(14)10-7-11(13(4,5)6)15-9(10)3/h7-8H,1-6H3.
What are the key properties of 1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one?
1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methylfuran-3-yl)-2-methylpropan-1-one is sourced from PubChem (CID 58782087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).