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

C12H16O4 — CID 663241

IUPAC4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(O)CC(C)(C)C2
InChIInChI=1S/C12H16O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h7,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyLSTANEOPKBKSDR-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.29
Rot. Bonds1

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

4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid (PubChem CID 663241) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid
PubChem CID663241
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(O)CC(C)(C)C2
InChIInChI=1S/C12H16O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h7,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyLSTANEOPKBKSDR-UHFFFAOYSA-N
XLogP2.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid (CID 663241) is 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c1C(O)CC(C)(C)C2.
What is the InChIKey of 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid?
The InChIKey is LSTANEOPKBKSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h7,13H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid?
4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 663241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).