3-(2,5-dimethylfuran-3-yl)propanoic acid

C9H12O3 — CID 59859508

IUPAC3-(2,5-dimethylfuran-3-yl)propanoic acid
SMILESCc1cc(CCC(=O)O)c(C)o1
InChIInChI=1S/C9H12O3/c1-6-5-8(7(2)12-6)3-4-9(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyRAQOMOFGSUGYBF-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.91
Rot. Bonds3

About 3-(2,5-dimethylfuran-3-yl)propanoic acid

3-(2,5-dimethylfuran-3-yl)propanoic acid (PubChem CID 59859508) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-(2,5-dimethylfuran-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylfuran-3-yl)propanoic acid
PubChem CID59859508
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-(2,5-dimethylfuran-3-yl)propanoic acid
SMILESCc1cc(CCC(=O)O)c(C)o1
InChIInChI=1S/C9H12O3/c1-6-5-8(7(2)12-6)3-4-9(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyRAQOMOFGSUGYBF-UHFFFAOYSA-N
XLogP1.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylfuran-3-yl)propanoic acid?
The IUPAC name of 3-(2,5-dimethylfuran-3-yl)propanoic acid (CID 59859508) is 3-(2,5-dimethylfuran-3-yl)propanoic acid.
What is the SMILES notation for 3-(2,5-dimethylfuran-3-yl)propanoic acid?
The canonical SMILES for 3-(2,5-dimethylfuran-3-yl)propanoic acid is Cc1cc(CCC(=O)O)c(C)o1.
What is the InChIKey of 3-(2,5-dimethylfuran-3-yl)propanoic acid?
The InChIKey is RAQOMOFGSUGYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-5-8(7(2)12-6)3-4-9(10)11/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-(2,5-dimethylfuran-3-yl)propanoic acid?
3-(2,5-dimethylfuran-3-yl)propanoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylfuran-3-yl)propanoic acid is sourced from PubChem (CID 59859508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).