3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid

C15H18O3 — CID 79829666

IUPAC3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid
SMILESCCc1oc2ccccc2c1C(C)(C)CC(=O)O
InChIInChI=1S/C15H18O3/c1-4-11-14(15(2,3)9-13(16)17)10-7-5-6-8-12(10)18-11/h5-8H,4,9H2,1-3H3,(H,16,17)
InChIKeyXNTJWXCJWYNDPJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.75
Rot. Bonds4

About 3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid

3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid (PubChem CID 79829666) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid
PubChem CID79829666
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid
SMILESCCc1oc2ccccc2c1C(C)(C)CC(=O)O
InChIInChI=1S/C15H18O3/c1-4-11-14(15(2,3)9-13(16)17)10-7-5-6-8-12(10)18-11/h5-8H,4,9H2,1-3H3,(H,16,17)
InChIKeyXNTJWXCJWYNDPJ-UHFFFAOYSA-N
XLogP3.75
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-ethyl-1-benzofuran-3-yl)-3-methylbutan-1-one
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3-(5-ethylfuran-2-yl)-3-methylbutanoic acid
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N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
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3-(7-ethyl-2-methyl-1H-indol-3-yl)-3-methylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid (CID 79829666) is 3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid is CCc1oc2ccccc2c1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid?
The InChIKey is XNTJWXCJWYNDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-11-14(15(2,3)9-13(16)17)10-7-5-6-8-12(10)18-11/h5-8H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid?
3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid has a molecular weight of 246.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1-benzofuran-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 79829666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).