1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid

C13H16O4 — CID 117344540

IUPAC1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2c(O)cccc2O)CCCCC1
InChIInChI=1S/C13H16O4/c14-9-5-4-6-10(15)11(9)13(12(16)17)7-2-1-3-8-13/h4-6,14-15H,1-3,7-8H2,(H,16,17)
InChIKeyAOSHVERAECGSJN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds2

About 1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid

1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117344540) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID117344540
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2c(O)cccc2O)CCCCC1
InChIInChI=1S/C13H16O4/c14-9-5-4-6-10(15)11(9)13(12(16)17)7-2-1-3-8-13/h4-6,14-15H,1-3,7-8H2,(H,16,17)
InChIKeyAOSHVERAECGSJN-UHFFFAOYSA-N
XLogP2.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388633
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117348923
1-(5-hydroxy-1,3-dihydro-2-benzofuran-4-yl)cyclopentane-1-carboxylic acid
CID 117373233
1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117489484
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117321649
1-[2-hydroxy-3,6-di(propan-2-yl)phenyl]cyclohexane-1-carboxylic acid
CID 117489788
1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117462709
1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117344777
1-(2-hydroxynaphthalen-1-yl)cyclopropane-1-carboxylic acid
CID 117328645
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid (CID 117344540) is 1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2c(O)cccc2O)CCCCC1.
What is the InChIKey of 1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is AOSHVERAECGSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-9-5-4-6-10(15)11(9)13(12(16)17)7-2-1-3-8-13/h4-6,14-15H,1-3,7-8H2,(H,16,17).
What are the key properties of 1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid?
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117344540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).