2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid

C11H16O3 — CID 83609765

IUPAC2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C(C)(C)C)c(C(=O)O)c1C
InChIInChI=1S/C11H16O3/c1-6-7(2)14-9(11(3,4)5)8(6)10(12)13/h1-5H3,(H,12,13)
InChIKeyZUYMOFYKDYSJFE-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.89
Rot. Bonds1

About 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid

2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid (PubChem CID 83609765) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid
PubChem CID83609765
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C(C)(C)C)c(C(=O)O)c1C
InChIInChI=1S/C11H16O3/c1-6-7(2)14-9(11(3,4)5)8(6)10(12)13/h1-5H3,(H,12,13)
InChIKeyZUYMOFYKDYSJFE-UHFFFAOYSA-N
XLogP2.89
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid (CID 83609765) is 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid is Cc1oc(C(C)(C)C)c(C(=O)O)c1C.
What is the InChIKey of 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid?
The InChIKey is ZUYMOFYKDYSJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-7(2)14-9(11(3,4)5)8(6)10(12)13/h1-5H3,(H,12,13).
What are the key properties of 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid?
2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 83609765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).