2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid

C12H16O3 — CID 112716193

IUPAC2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid
SMILESCC1CCc2cocc2C1C(C)C(=O)O
InChIInChI=1S/C12H16O3/c1-7-3-4-9-5-15-6-10(9)11(7)8(2)12(13)14/h5-8,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyPDJQUUYCESKWCJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.67
Rot. Bonds2

About 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid

2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid (PubChem CID 112716193) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid
PubChem CID112716193
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid
SMILESCC1CCc2cocc2C1C(C)C(=O)O
InChIInChI=1S/C12H16O3/c1-7-3-4-9-5-15-6-10(9)11(7)8(2)12(13)14/h5-8,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyPDJQUUYCESKWCJ-UHFFFAOYSA-N
XLogP2.67
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid?
The IUPAC name of 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid (CID 112716193) is 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid.
What is the SMILES notation for 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid?
The canonical SMILES for 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid is CC1CCc2cocc2C1C(C)C(=O)O.
What is the InChIKey of 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid?
The InChIKey is PDJQUUYCESKWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-3-4-9-5-15-6-10(9)11(7)8(2)12(13)14/h5-8,11H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid?
2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4,5,6,7-tetrahydro-2-benzofuran-4-yl)propanoic acid is sourced from PubChem (CID 112716193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).