4-(1-benzofuran-3-yl)-3-methylbutanoic acid

C13H14O3 — CID 116926807

IUPAC4-(1-benzofuran-3-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1coc2ccccc12
InChIInChI=1S/C13H14O3/c1-9(7-13(14)15)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9H,6-7H2,1H3,(H,14,15)
InChIKeyMTCIDEYQNPVWIW-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.09
Rot. Bonds4

About 4-(1-benzofuran-3-yl)-3-methylbutanoic acid

4-(1-benzofuran-3-yl)-3-methylbutanoic acid (PubChem CID 116926807) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)-3-methylbutanoic acid
PubChem CID116926807
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-(1-benzofuran-3-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1coc2ccccc12
InChIInChI=1S/C13H14O3/c1-9(7-13(14)15)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9H,6-7H2,1H3,(H,14,15)
InChIKeyMTCIDEYQNPVWIW-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
CID 115165103
2-amino-3-(1-benzofuran-3-yl)propanamide
CID 116850913
1-amino-3-(1-benzofuran-3-yl)propan-2-ol
CID 116859204
3-(2-isocyanatopropyl)-1-benzofuran
CID 165358639
3-(1-benzofuran-3-ylmethylamino)butanamide
CID 115677058
2-amino-3-(1-benzofuran-3-yl)-N-methylpropanehydrazide
CID 116849154
4-amino-N-(1-benzofuran-3-ylmethyl)-N,3-dimethylbutanamide
CID 115156426
4-amino-1-(1-benzofuran-3-yl)-3-methylbutan-1-one
CID 116916164
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250348
CID 176726090
CID 176726090

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(1-benzofuran-3-yl)-3-methylbutanoic acid (CID 116926807) is 4-(1-benzofuran-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(1-benzofuran-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(1-benzofuran-3-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1coc2ccccc12.
What is the InChIKey of 4-(1-benzofuran-3-yl)-3-methylbutanoic acid?
The InChIKey is MTCIDEYQNPVWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9(7-13(14)15)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-(1-benzofuran-3-yl)-3-methylbutanoic acid?
4-(1-benzofuran-3-yl)-3-methylbutanoic acid has a molecular weight of 218.25 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 116926807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).