1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid

C15H18O3 — CID 117367867

IUPAC1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid
SMILESCC1(C)Cc2cc(C3(C(=O)O)CCC3)ccc2O1
InChIInChI=1S/C15H18O3/c1-14(2)9-10-8-11(4-5-12(10)18-14)15(13(16)17)6-3-7-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyFRACQNJFMJWTCZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.91
Rot. Bonds2

About 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 117367867) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid
PubChem CID117367867
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid
SMILESCC1(C)Cc2cc(C3(C(=O)O)CCC3)ccc2O1
InChIInChI=1S/C15H18O3/c1-14(2)9-10-8-11(4-5-12(10)18-14)15(13(16)17)6-3-7-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyFRACQNJFMJWTCZ-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid (CID 117367867) is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid is CC1(C)Cc2cc(C3(C(=O)O)CCC3)ccc2O1.
What is the InChIKey of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is FRACQNJFMJWTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-14(2)9-10-8-11(4-5-12(10)18-14)15(13(16)17)6-3-7-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid?
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117367867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).