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

C17H22O3 — CID 117438550

IUPAC1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
SMILESCC1(C)Cc2cc(C3(C(=O)O)CCCCC3)ccc2O1
InChIInChI=1S/C17H22O3/c1-16(2)11-12-10-13(6-7-14(12)20-16)17(15(18)19)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,19)
InChIKeyYJUZAHWZFDSWMN-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.69
Rot. Bonds2

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

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 117438550) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
PubChem CID117438550
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
SMILESCC1(C)Cc2cc(C3(C(=O)O)CCCCC3)ccc2O1
InChIInChI=1S/C17H22O3/c1-16(2)11-12-10-13(6-7-14(12)20-16)17(15(18)19)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,19)
InChIKeyYJUZAHWZFDSWMN-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.69
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)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid (CID 117438550) is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid is CC1(C)Cc2cc(C3(C(=O)O)CCCCC3)ccc2O1.
What is the InChIKey of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is YJUZAHWZFDSWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2)11-12-10-13(6-7-14(12)20-16)17(15(18)19)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid?
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.69, 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)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117438550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).