4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid

C14H18O3 — CID 64507705

IUPAC4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
SMILESCC1(C)Cc2cccc(CCCC(=O)O)c2O1
InChIInChI=1S/C14H18O3/c1-14(2)9-11-7-3-5-10(13(11)17-14)6-4-8-12(15)16/h3,5,7H,4,6,8-9H2,1-2H3,(H,15,16)
InChIKeyAYFZWMYRUVEEQT-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.81
Rot. Bonds4

About 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid

4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid (PubChem CID 64507705) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
PubChem CID64507705
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
SMILESCC1(C)Cc2cccc(CCCC(=O)O)c2O1
InChIInChI=1S/C14H18O3/c1-14(2)9-11-7-3-5-10(13(11)17-14)6-4-8-12(15)16/h3,5,7H,4,6,8-9H2,1-2H3,(H,15,16)
InChIKeyAYFZWMYRUVEEQT-UHFFFAOYSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid?
The IUPAC name of 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid (CID 64507705) is 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid.
What is the SMILES notation for 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid?
The canonical SMILES for 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid is CC1(C)Cc2cccc(CCCC(=O)O)c2O1.
What is the InChIKey of 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid?
The InChIKey is AYFZWMYRUVEEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2)9-11-7-3-5-10(13(11)17-14)6-4-8-12(15)16/h3,5,7H,4,6,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid?
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid is sourced from PubChem (CID 64507705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).