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

C9H12O4 — CID 139584106

IUPAC4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid
SMILESCC1=C(CCCC(=O)O)COC1=O
InChIInChI=1S/C9H12O4/c1-6-7(5-13-9(6)12)3-2-4-8(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyQFWGZKOYLFAYDY-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.11
Rot. Bonds4

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

4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid (PubChem CID 139584106) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid
PubChem CID139584106
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid
SMILESCC1=C(CCCC(=O)O)COC1=O
InChIInChI=1S/C9H12O4/c1-6-7(5-13-9(6)12)3-2-4-8(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyQFWGZKOYLFAYDY-UHFFFAOYSA-N
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
1,2-Dimethyl cyclobut-1-ene-1,2-dicarboxylate
CID 317455
3-butyl-2(5H)-furanone
CID 11768654
2(5H)Furanone, 3-butyl-4-hydroxy-
CID 54676120
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
ethyl 3-[(2S)-2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
CID 155540223
(2R)-4-Methyl-5-oxo-2-propyl-2,5-dihydrofuran-3-carboxylic acid
CID 71360444
4-Carboxymethyl-2,3-dimethylbut-2-en-1,4
CID 85713729
Ficifuranone B
CID 139587081
Asperfurandione A
CID 156582107
Asperfurandione B
CID 156582108
3-Butyl-4-methylfuran-2,5-dione
CID 298846

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid (CID 139584106) is 4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid is CC1=C(CCCC(=O)O)COC1=O.
What is the InChIKey of 4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid?
The InChIKey is QFWGZKOYLFAYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6-7(5-13-9(6)12)3-2-4-8(10)11/h2-5H2,1H3,(H,10,11).
What are the key properties of 4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid?
4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid is sourced from PubChem (CID 139584106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).