3,4-ditert-butyl-2H-furan-5-one

C12H20O2 — CID 59206947

IUPAC3,4-ditert-butyl-2H-furan-5-one
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)OC1
InChIInChI=1S/C12H20O2/c1-11(2,3)8-7-14-10(13)9(8)12(4,5)6/h7H2,1-6H3
InChIKeyTXVGQPWXLVVXPB-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds

About 3,4-ditert-butyl-2H-furan-5-one

3,4-ditert-butyl-2H-furan-5-one (PubChem CID 59206947) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,4-ditert-butyl-2H-furan-5-one.

Molecular Properties

Compound Name3,4-ditert-butyl-2H-furan-5-one
PubChem CID59206947
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3,4-ditert-butyl-2H-furan-5-one
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)OC1
InChIInChI=1S/C12H20O2/c1-11(2,3)8-7-14-10(13)9(8)12(4,5)6/h7H2,1-6H3
InChIKeyTXVGQPWXLVVXPB-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-2H-furan-5-one?
The IUPAC name of 3,4-ditert-butyl-2H-furan-5-one (CID 59206947) is 3,4-ditert-butyl-2H-furan-5-one.
What is the SMILES notation for 3,4-ditert-butyl-2H-furan-5-one?
The canonical SMILES for 3,4-ditert-butyl-2H-furan-5-one is CC(C)(C)C1=C(C(C)(C)C)C(=O)OC1.
What is the InChIKey of 3,4-ditert-butyl-2H-furan-5-one?
The InChIKey is TXVGQPWXLVVXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2,3)8-7-14-10(13)9(8)12(4,5)6/h7H2,1-6H3.
What are the key properties of 3,4-ditert-butyl-2H-furan-5-one?
3,4-ditert-butyl-2H-furan-5-one has a molecular weight of 196.29 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-2H-furan-5-one is sourced from PubChem (CID 59206947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).