4-(furan-2-yl)-4-oxobutanoic acid

C8H8O4 — CID 3729098

IUPAC4-(furan-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccco1
InChIInChI=1S/C8H8O4/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKeyWVIZXFWNDLSDAW-UHFFFAOYSA-N
MW168.15 g/mol
LogP1.33
Rot. Bonds4

About 4-(furan-2-yl)-4-oxobutanoic acid

4-(furan-2-yl)-4-oxobutanoic acid (PubChem CID 3729098) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 4-(furan-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(furan-2-yl)-4-oxobutanoic acid
PubChem CID3729098
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name4-(furan-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccco1
InChIInChI=1S/C8H8O4/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKeyWVIZXFWNDLSDAW-UHFFFAOYSA-N
XLogP1.33
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Hydroxymethyl)furfural
CID 237332
5-Hydroxymethyl-2-furoic acid
CID 80642
2-Furyl pentyl ketone
CID 61738
2-Butyrylfuran
CID 228588
2-Pentanoylfuran
CID 231325
Ethyl 2-furanpropionate
CID 61450
2,5-Furandicarboxylic acid
CID 76720
Furoin
CID 11100
Hexyl 2-furoate
CID 61984
Furfuryl octanoate
CID 61985
Octyl 2-furoate
CID 62901
1-Propanone, 1-(2-furanyl)-
CID 76662

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(furan-2-yl)-4-oxobutanoic acid (CID 3729098) is 4-(furan-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(furan-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(furan-2-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccco1.
What is the InChIKey of 4-(furan-2-yl)-4-oxobutanoic acid?
The InChIKey is WVIZXFWNDLSDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11).
What are the key properties of 4-(furan-2-yl)-4-oxobutanoic acid?
4-(furan-2-yl)-4-oxobutanoic acid has a molecular weight of 168.15 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 3729098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).