4-(2-methyl-1-benzofuran-5-yl)butanoic acid

C13H14O3 — CID 83888027

IUPAC4-(2-methyl-1-benzofuran-5-yl)butanoic acid
SMILESCc1cc2cc(CCCC(=O)O)ccc2o1
InChIInChI=1S/C13H14O3/c1-9-7-11-8-10(3-2-4-13(14)15)5-6-12(11)16-9/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyKFGPMLFQWFKFEL-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.15
Rot. Bonds4

About 4-(2-methyl-1-benzofuran-5-yl)butanoic acid

4-(2-methyl-1-benzofuran-5-yl)butanoic acid (PubChem CID 83888027) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-(2-methyl-1-benzofuran-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-methyl-1-benzofuran-5-yl)butanoic acid
PubChem CID83888027
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-(2-methyl-1-benzofuran-5-yl)butanoic acid
SMILESCc1cc2cc(CCCC(=O)O)ccc2o1
InChIInChI=1S/C13H14O3/c1-9-7-11-8-10(3-2-4-13(14)15)5-6-12(11)16-9/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyKFGPMLFQWFKFEL-UHFFFAOYSA-N
XLogP3.15
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
4-(4-methylisoquinolin-7-yl)butanoic acid
CID 117330539
4-(1,3-benzoxazol-5-yl)butanoic acid
CID 82492001
4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 131727342
6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
CID 98033149
4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469
10-naphthalen-2-yldecanoic acid
CID 21478009
3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 112519384
13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
CID 158929956
1-(5-propyl-1-benzofuran-2-yl)ethanone
CID 65428226
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
10-(4-methylphenyl)decanoic acid
CID 54262490

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-benzofuran-5-yl)butanoic acid?
The IUPAC name of 4-(2-methyl-1-benzofuran-5-yl)butanoic acid (CID 83888027) is 4-(2-methyl-1-benzofuran-5-yl)butanoic acid.
What is the SMILES notation for 4-(2-methyl-1-benzofuran-5-yl)butanoic acid?
The canonical SMILES for 4-(2-methyl-1-benzofuran-5-yl)butanoic acid is Cc1cc2cc(CCCC(=O)O)ccc2o1.
What is the InChIKey of 4-(2-methyl-1-benzofuran-5-yl)butanoic acid?
The InChIKey is KFGPMLFQWFKFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9-7-11-8-10(3-2-4-13(14)15)5-6-12(11)16-9/h5-8H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(2-methyl-1-benzofuran-5-yl)butanoic acid?
4-(2-methyl-1-benzofuran-5-yl)butanoic acid has a molecular weight of 218.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-benzofuran-5-yl)butanoic acid is sourced from PubChem (CID 83888027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).