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

C14H18O4 — CID 10131175

IUPAC5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid
SMILESCc1c(C)c2c(c(C)c1O)C(C(=O)O)C(C)(C)O2
InChIInChI=1S/C14H18O4/c1-6-7(2)12-9(8(3)11(6)15)10(13(16)17)14(4,5)18-12/h10,15H,1-5H3,(H,16,17)
InChIKeyUBXXQJONERHQJF-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.66
Rot. Bonds1

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

5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid (PubChem CID 10131175) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid
PubChem CID10131175
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid
SMILESCc1c(C)c2c(c(C)c1O)C(C(=O)O)C(C)(C)O2
InChIInChI=1S/C14H18O4/c1-6-7(2)12-9(8(3)11(6)15)10(13(16)17)14(4,5)18-12/h10,15H,1-5H3,(H,16,17)
InChIKeyUBXXQJONERHQJF-UHFFFAOYSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid (CID 10131175) is 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid is Cc1c(C)c2c(c(C)c1O)C(C(=O)O)C(C)(C)O2.
What is the InChIKey of 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid?
The InChIKey is UBXXQJONERHQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-6-7(2)12-9(8(3)11(6)15)10(13(16)17)14(4,5)18-12/h10,15H,1-5H3,(H,16,17).
What are the key properties of 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid?
5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 10131175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).