5-tert-butylfuran-2-carboxylic acid

C9H12O3 — CID 4519050

IUPAC5-tert-butylfuran-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C9H12O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKeyJWZMCIVGRRFEEX-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.28
Rot. Bonds1

About 5-tert-butylfuran-2-carboxylic acid

5-tert-butylfuran-2-carboxylic acid (PubChem CID 4519050) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-tert-butylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butylfuran-2-carboxylic acid
PubChem CID4519050
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-tert-butylfuran-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C9H12O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKeyJWZMCIVGRRFEEX-UHFFFAOYSA-N
XLogP2.28
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylfuran-2-carboxylic acid?
The IUPAC name of 5-tert-butylfuran-2-carboxylic acid (CID 4519050) is 5-tert-butylfuran-2-carboxylic acid.
What is the SMILES notation for 5-tert-butylfuran-2-carboxylic acid?
The canonical SMILES for 5-tert-butylfuran-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-tert-butylfuran-2-carboxylic acid?
The InChIKey is JWZMCIVGRRFEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11).
What are the key properties of 5-tert-butylfuran-2-carboxylic acid?
5-tert-butylfuran-2-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylfuran-2-carboxylic acid is sourced from PubChem (CID 4519050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).