3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid

C15H18O3 — CID 55068543

IUPAC3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid
SMILESCc1cc(C)c2oc(C(=O)O)c(C(C)(C)C)c2c1
InChIInChI=1S/C15H18O3/c1-8-6-9(2)12-10(7-8)11(15(3,4)5)13(18-12)14(16)17/h6-7H,1-5H3,(H,16,17)
InChIKeyUNHDHOKMLBOQFT-UHFFFAOYSA-N
MW246.31 g/mol
LogP4.05
Rot. Bonds1

About 3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid

3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid (PubChem CID 55068543) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid
PubChem CID55068543
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid
SMILESCc1cc(C)c2oc(C(=O)O)c(C(C)(C)C)c2c1
InChIInChI=1S/C15H18O3/c1-8-6-9(2)12-10(7-8)11(15(3,4)5)13(18-12)14(16)17/h6-7H,1-5H3,(H,16,17)
InChIKeyUNHDHOKMLBOQFT-UHFFFAOYSA-N
XLogP4.05
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-3-tert-butyl-5-methyl-1-benzofuran-2-carboxylic acid
CID 63487844
5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 63488187
1-(3,5,7-trimethyl-1-benzofuran-2-yl)ethanone
CID 43155116
7-butan-2-yl-3-tert-butyl-1-benzofuran-2-carboxylic acid
CID 114359048
3-tert-butyl-6-chloro-1-benzofuran-2-carboxylic acid
CID 178121475
10-tert-butyl-1,3,6,8-tetramethylanthracene
CID 59821346
3,4,6,8-tetramethylchromen-2-one
CID 71322900
4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 114372986
N-(4-acetamidophenyl)-3,5,7-trimethyl-1-benzofuran-2-carboxamide
CID 27104970
methane;1,3,7,9-tetramethylchromeno[4,3-c]chromene-5,11-dione
CID 158660915
1,2-ditert-butyl-3,5-dimethylbenzene
CID 159753674
3-hydroxy-4,6-dimethyl-1-benzofuran-2-carboxylic acid
CID 84620641

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid (CID 55068543) is 3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid is Cc1cc(C)c2oc(C(=O)O)c(C(C)(C)C)c2c1.
What is the InChIKey of 3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid?
The InChIKey is UNHDHOKMLBOQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-6-9(2)12-10(7-8)11(15(3,4)5)13(18-12)14(16)17/h6-7H,1-5H3,(H,16,17).
What are the key properties of 3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid?
3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,7-dimethyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 55068543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).