4-ethyl-2,5-dimethylfuran-3-carboxylic acid

C9H12O3 — CID 57021055

IUPAC4-ethyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCCc1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C9H12O3/c1-4-7-5(2)12-6(3)8(7)9(10)11/h4H2,1-3H3,(H,10,11)
InChIKeyXNVMRFSHOCPSSR-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.16
Rot. Bonds2

About 4-ethyl-2,5-dimethylfuran-3-carboxylic acid

4-ethyl-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 57021055) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-ethyl-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2,5-dimethylfuran-3-carboxylic acid
PubChem CID57021055
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-ethyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCCc1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C9H12O3/c1-4-7-5(2)12-6(3)8(7)9(10)11/h4H2,1-3H3,(H,10,11)
InChIKeyXNVMRFSHOCPSSR-UHFFFAOYSA-N
XLogP2.16
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-ethyl-2,5-dimethylfuran-3-carboxylic acid (CID 57021055) is 4-ethyl-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-ethyl-2,5-dimethylfuran-3-carboxylic acid is CCc1c(C)oc(C)c1C(=O)O.
What is the InChIKey of 4-ethyl-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is XNVMRFSHOCPSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-7-5(2)12-6(3)8(7)9(10)11/h4H2,1-3H3,(H,10,11).
What are the key properties of 4-ethyl-2,5-dimethylfuran-3-carboxylic acid?
4-ethyl-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 57021055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).