3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid

C12H14O4 — CID 2770986

IUPAC3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H14O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeyAUDCUKXUYOTTBM-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.44
Rot. Bonds1

About 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid

3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 2770986) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID2770986
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H14O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeyAUDCUKXUYOTTBM-UHFFFAOYSA-N
XLogP2.44
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid (CID 2770986) is 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is AUDCUKXUYOTTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid?
3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 2770986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).