1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid

C16H18O3 — CID 117399405

IUPAC1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid
SMILESCc1cc2ccc(C3(C(=O)O)CCCCC3)cc2o1
InChIInChI=1S/C16H18O3/c1-11-9-12-5-6-13(10-14(12)19-11)16(15(17)18)7-3-2-4-8-16/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyWVYNPQQZWMDLHY-UHFFFAOYSA-N
MW258.32 g/mol
LogP4.03
Rot. Bonds2

About 1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid

1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid (PubChem CID 117399405) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid
PubChem CID117399405
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid
SMILESCc1cc2ccc(C3(C(=O)O)CCCCC3)cc2o1
InChIInChI=1S/C16H18O3/c1-11-9-12-5-6-13(10-14(12)19-11)16(15(17)18)7-3-2-4-8-16/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyWVYNPQQZWMDLHY-UHFFFAOYSA-N
XLogP4.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-(6-methoxy-1-benzofuran-2-yl)cyclopentane-1-carboxylic acid
CID 82665807
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
1-(1H-indol-6-yl)cyclopentane-1-carboxylic acid
CID 82618762
1-isoquinolin-6-ylcyclopentane-1-carboxylic acid
CID 117355313
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid
CID 117414970
1-(1,3-benzoxathiol-5-yl)cyclohexane-1-carboxylic acid
CID 117415520
1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117047079
1-(3-methylbenzene-4-id-1-yl)cyclopentane-1-carboxylic acid;yttrium
CID 58954909
1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid
CID 117396793
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117438550

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid (CID 117399405) is 1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid is Cc1cc2ccc(C3(C(=O)O)CCCCC3)cc2o1.
What is the InChIKey of 1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid?
The InChIKey is WVYNPQQZWMDLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-11-9-12-5-6-13(10-14(12)19-11)16(15(17)18)7-3-2-4-8-16/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,18).
What are the key properties of 1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid?
1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117399405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).