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

C10H12O4 — CID 56978910

IUPAC6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid
SMILESCC1CC(=O)C2=C(C1)OCC2C(=O)O
InChIInChI=1S/C10H12O4/c1-5-2-7(11)9-6(10(12)13)4-14-8(9)3-5/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyUHWYTCVEVDSGDU-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.97
Rot. Bonds1

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

6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid (PubChem CID 56978910) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid
PubChem CID56978910
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid
SMILESCC1CC(=O)C2=C(C1)OCC2C(=O)O
InChIInChI=1S/C10H12O4/c1-5-2-7(11)9-6(10(12)13)4-14-8(9)3-5/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyUHWYTCVEVDSGDU-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,10aR)-8-hydroxy-3-methyl-4,5,6,7,10,10a-hexahydro-3H-cyclopenta[c]oxonine-1,9-dione
CID 172449644
(4-Oxo-2,3,4,5,6,7-hexahydro-benzofuran-2-yl)-acetic acid ethyl ester
CID 21859266
ethyl (2R,3R)-3-hydroxy-2-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 101373578
Dimethyl-4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2,3-dicarboxylate
CID 129732206
Benzofuran-6-ol-4-one, 2,3,4,5,6,7-hexahydro-3-undecyl-
CID 593044
Ethyl 3-hydroxy-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 4169415
7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 11008523
Ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate
CID 101052255
Ethyl 3-hydroxy-6-methyl-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 12051602
ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate
CID 12988208
Ethyl 3-hydroxy 4-oxo-6-methyl-2,3,4,5,6,7-hexahydrobenzofuran-3-carboxylic acid
CID 22730904
2,3,4,5,6,7-Hexahydro-1-benzofuran-3-carboxylic acid
CID 141881548

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid (CID 56978910) is 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid is CC1CC(=O)C2=C(C1)OCC2C(=O)O.
What is the InChIKey of 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid?
The InChIKey is UHWYTCVEVDSGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-2-7(11)9-6(10(12)13)4-14-8(9)3-5/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid?
6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 56978910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).