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

C10H12O4 — CID 663037

IUPAC4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(O)CCC2
InChIInChI=1S/C10H12O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h6,11H,2-4H2,1H3,(H,12,13)
InChIKeyOTWYAVWSDOKNFY-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.66
Rot. Bonds1

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

4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid (PubChem CID 663037) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
PubChem CID663037
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1C(O)CCC2
InChIInChI=1S/C10H12O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h6,11H,2-4H2,1H3,(H,12,13)
InChIKeyOTWYAVWSDOKNFY-UHFFFAOYSA-N
XLogP1.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid (CID 663037) is 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c1C(O)CCC2.
What is the InChIKey of 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid?
The InChIKey is OTWYAVWSDOKNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h6,11H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid?
4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 663037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).