2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid

C14H16O3 — CID 117195137

IUPAC2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid
SMILESCc1ccc2oc(CC(C)(C)C(=O)O)cc2c1
InChIInChI=1S/C14H16O3/c1-9-4-5-12-10(6-9)7-11(17-12)8-14(2,3)13(15)16/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyBAZZNZBZZNLFHN-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.39
Rot. Bonds3

About 2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid

2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid (PubChem CID 117195137) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid
PubChem CID117195137
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid
SMILESCc1ccc2oc(CC(C)(C)C(=O)O)cc2c1
InChIInChI=1S/C14H16O3/c1-9-4-5-12-10(6-9)7-11(17-12)8-14(2,3)13(15)16/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyBAZZNZBZZNLFHN-UHFFFAOYSA-N
XLogP3.39
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylpropanoic acid
CID 117196003
2,2-dimethyl-3-[6-(trifluoromethyl)-1-benzofuran-2-yl]propanoic acid
CID 117195729
N-[(5-methyl-1-benzofuran-2-yl)methyl]aniline
CID 55013176
(5-methyl-1-benzofuran-2-yl)methanethiol
CID 117185273
3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808081
2-fluoro-N-[(5-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 167840729
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
3-(5-methyl-1-benzofuran-2-yl)propan-1-amine
CID 82504583
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
2,2-dimethyl-3-(2-methyl-1-benzofuran-3-yl)propanoic acid
CID 116987382
4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 62043103
1-(2,6-dimethyl-3-pyridinyl)-3-(5-methyl-1-benzofuran-2-yl)propan-1-one
CID 143305158

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid (CID 117195137) is 2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid is Cc1ccc2oc(CC(C)(C)C(=O)O)cc2c1.
What is the InChIKey of 2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid?
The InChIKey is BAZZNZBZZNLFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-4-5-12-10(6-9)7-11(17-12)8-14(2,3)13(15)16/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid?
2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(5-methyl-1-benzofuran-2-yl)propanoic acid is sourced from PubChem (CID 117195137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).