6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid

C13H14O3 — CID 21450597

IUPAC6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc2c(C(C)C)c(C(=O)O)oc2c1
InChIInChI=1S/C13H14O3/c1-7(2)11-9-5-4-8(3)6-10(9)16-12(11)13(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyNFZQIHQHGHFRPE-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.56
Rot. Bonds2

About 6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid

6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid (PubChem CID 21450597) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid
PubChem CID21450597
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCc1ccc2c(C(C)C)c(C(=O)O)oc2c1
InChIInChI=1S/C13H14O3/c1-7(2)11-9-5-4-8(3)6-10(9)16-12(11)13(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyNFZQIHQHGHFRPE-UHFFFAOYSA-N
XLogP3.56
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetyl-6-methyl-1-benzofuran-3-carboxylic acid
CID 59788921
1-(3,6-dimethyl-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 63638930
3-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 82394773
7-methyl-2-oxochromene-4-carboxylic acid
CID 12820478
methyl 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 2144725
7-methyl-4-propan-2-ylchromen-2-one
CID 89182688
dimethyl 6-methyl-1-benzofuran-2,3-dicarboxylate
CID 13381524
3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid
CID 82389848
4-hydroxy-3,7-dimethylchromen-2-one
CID 54727939
(3,6-dimethyl-1-benzofuran-2-yl)-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 169413957
N-methoxy-N,3,6-trimethyl-1-benzofuran-2-carboxamide
CID 58917970
7-methyl-2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylic acid
CID 84631846

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid (CID 21450597) is 6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid is Cc1ccc2c(C(C)C)c(C(=O)O)oc2c1.
What is the InChIKey of 6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The InChIKey is NFZQIHQHGHFRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-7(2)11-9-5-4-8(3)6-10(9)16-12(11)13(14)15/h4-7H,1-3H3,(H,14,15).
What are the key properties of 6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 21450597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).