3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid

C8H10O4 — CID 139587081

IUPAC3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid
SMILESCC1=C(CCC(=O)O)COC1=O
InChIInChI=1S/C8H10O4/c1-5-6(2-3-7(9)10)4-12-8(5)11/h2-4H2,1H3,(H,9,10)
InChIKeyBNBWJJUDIYUSFU-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.72
Rot. Bonds3

About 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid

3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid (PubChem CID 139587081) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid
PubChem CID139587081
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid
SMILESCC1=C(CCC(=O)O)COC1=O
InChIInChI=1S/C8H10O4/c1-5-6(2-3-7(9)10)4-12-8(5)11/h2-4H2,1H3,(H,9,10)
InChIKeyBNBWJJUDIYUSFU-UHFFFAOYSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid?
The IUPAC name of 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid (CID 139587081) is 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid?
The canonical SMILES for 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid is CC1=C(CCC(=O)O)COC1=O.
What is the InChIKey of 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid?
The InChIKey is BNBWJJUDIYUSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-6(2-3-7(9)10)4-12-8(5)11/h2-4H2,1H3,(H,9,10).
What are the key properties of 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid?
3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid is sourced from PubChem (CID 139587081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).