1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid

C16H21BrO3 — CID 117114036

IUPAC1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1c(C)c(Br)c(C)c(C2(C(=O)O)CCCCC2)c1O
InChIInChI=1S/C16H21BrO3/c1-9-10(2)14(18)12(11(3)13(9)17)16(15(19)20)7-5-4-6-8-16/h18H,4-8H2,1-3H3,(H,19,20)
InChIKeyWHKASHKYZQBMOL-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.37
Rot. Bonds2

About 1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid

1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117114036) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117114036
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1c(C)c(Br)c(C)c(C2(C(=O)O)CCCCC2)c1O
InChIInChI=1S/C16H21BrO3/c1-9-10(2)14(18)12(11(3)13(9)17)16(15(19)20)7-5-4-6-8-16/h18H,4-8H2,1-3H3,(H,19,20)
InChIKeyWHKASHKYZQBMOL-UHFFFAOYSA-N
XLogP4.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114294
1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114291
1-(6-bromo-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117498418
1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114289
1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117429684
1-(6-bromo-2,3-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117478644
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
CID 117114345
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(6-chloro-3-hydroxy-2,4-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117425446
1-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 117458252
1-(3-tert-butyl-2-hydroxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117469275
1-[2-hydroxy-3,6-di(propan-2-yl)phenyl]cyclohexane-1-carboxylic acid
CID 117489788

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid (CID 117114036) is 1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid is Cc1c(C)c(Br)c(C)c(C2(C(=O)O)CCCCC2)c1O.
What is the InChIKey of 1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is WHKASHKYZQBMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-9-10(2)14(18)12(11(3)13(9)17)16(15(19)20)7-5-4-6-8-16/h18H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid?
1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 341.25 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117114036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).