6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid

C11H12O4 — CID 797109

IUPAC6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid
SMILESCC1(C)CC(=O)c2c(C(=O)O)coc2C1
InChIInChI=1S/C11H12O4/c1-11(2)3-7(12)9-6(10(13)14)5-15-8(9)4-11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyKOXFZRZSHOMWOM-UHFFFAOYSA-N
MW208.21 g/mol
LogP2.13
Rot. Bonds1

About 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid

6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid (PubChem CID 797109) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid
PubChem CID797109
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid
SMILESCC1(C)CC(=O)c2c(C(=O)O)coc2C1
InChIInChI=1S/C11H12O4/c1-11(2)3-7(12)9-6(10(13)14)5-15-8(9)4-11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyKOXFZRZSHOMWOM-UHFFFAOYSA-N
XLogP2.13
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid (CID 797109) is 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid is CC1(C)CC(=O)c2c(C(=O)O)coc2C1.
What is the InChIKey of 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid?
The InChIKey is KOXFZRZSHOMWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-11(2)3-7(12)9-6(10(13)14)5-15-8(9)4-11/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid?
6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 797109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).