2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

C12H16O5 — CID 22730904

IUPAC2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
SMILESCCC1OC2=C(C(=O)CC(C)C2)C1(O)C(=O)O
InChIInChI=1S/C12H16O5/c1-3-9-12(16,11(14)15)10-7(13)4-6(2)5-8(10)17-9/h6,9,16H,3-5H2,1-2H3,(H,14,15)
InChIKeyCRWXAGPELFXRNO-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.86
Rot. Bonds2

About 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid (PubChem CID 22730904) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
PubChem CID22730904
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
SMILESCCC1OC2=C(C(=O)CC(C)C2)C1(O)C(=O)O
InChIInChI=1S/C12H16O5/c1-3-9-12(16,11(14)15)10-7(13)4-6(2)5-8(10)17-9/h6,9,16H,3-5H2,1-2H3,(H,14,15)
InChIKeyCRWXAGPELFXRNO-UHFFFAOYSA-N
XLogP0.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid with MolForge

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Related Compounds

(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,7,14-trione
CID 118709293
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione
CID 118709294
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,14-dione
CID 118709295
Aspergispone G
CID 170988644
Aspergispone H
CID 170988645
ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 101373578
Di(t-butyl) 4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2,3-dicarboxylate
CID 129732152
Diethyl 4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2,3-dicarboxylate
CID 129732183
ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate
CID 134952552
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 7071496
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propanoate
CID 7071497
Ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 4169415

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid (CID 22730904) is 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid is CCC1OC2=C(C(=O)CC(C)C2)C1(O)C(=O)O.
What is the InChIKey of 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid?
The InChIKey is CRWXAGPELFXRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-9-12(16,11(14)15)10-7(13)4-6(2)5-8(10)17-9/h6,9,16H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid?
2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 22730904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).