3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid

C13H14O3 — CID 83910179

IUPAC3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid
SMILESCc1oc2c(C)cccc2c1CCC(=O)O
InChIInChI=1S/C13H14O3/c1-8-4-3-5-11-10(6-7-12(14)15)9(2)16-13(8)11/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyURZNMTYSRFIXKK-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.07
Rot. Bonds3

About 3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid

3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid (PubChem CID 83910179) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid
PubChem CID83910179
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid
SMILESCc1oc2c(C)cccc2c1CCC(=O)O
InChIInChI=1S/C13H14O3/c1-8-4-3-5-11-10(6-7-12(14)15)9(2)16-13(8)11/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyURZNMTYSRFIXKK-UHFFFAOYSA-N
XLogP3.07
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid?
The IUPAC name of 3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid (CID 83910179) is 3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid.
What is the SMILES notation for 3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid?
The canonical SMILES for 3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid is Cc1oc2c(C)cccc2c1CCC(=O)O.
What is the InChIKey of 3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid?
The InChIKey is URZNMTYSRFIXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8-4-3-5-11-10(6-7-12(14)15)9(2)16-13(8)11/h3-5H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid?
3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid has a molecular weight of 218.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dimethyl-1-benzofuran-3-yl)propanoic acid is sourced from PubChem (CID 83910179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).