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

C13H16O3 — CID 117201770

IUPAC2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
SMILESCc1ccc2c(c1)C(CC(C)C(=O)O)CO2
InChIInChI=1S/C13H16O3/c1-8-3-4-12-11(5-8)10(7-16-12)6-9(2)13(14)15/h3-5,9-10H,6-7H2,1-2H3,(H,14,15)
InChIKeyWGVTZYGLYLDQCR-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.58
Rot. Bonds3

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

2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid (PubChem CID 117201770) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
PubChem CID117201770
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
SMILESCc1ccc2c(c1)C(CC(C)C(=O)O)CO2
InChIInChI=1S/C13H16O3/c1-8-3-4-12-11(5-8)10(7-16-12)6-9(2)13(14)15/h3-5,9-10H,6-7H2,1-2H3,(H,14,15)
InChIKeyWGVTZYGLYLDQCR-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid (CID 117201770) is 2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid is Cc1ccc2c(c1)C(CC(C)C(=O)O)CO2.
What is the InChIKey of 2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid?
The InChIKey is WGVTZYGLYLDQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-3-4-12-11(5-8)10(7-16-12)6-9(2)13(14)15/h3-5,9-10H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid?
2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid is sourced from PubChem (CID 117201770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).