4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid

C18H25ClO2 — CID 107561103

IUPAC4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2CC(C(C)(C)C)CCC2C(=O)O)cc1Cl
InChIInChI=1S/C18H25ClO2/c1-11-5-6-12(9-16(11)19)15-10-13(18(2,3)4)7-8-14(15)17(20)21/h5-6,9,13-15H,7-8,10H2,1-4H3,(H,20,21)
InChIKeyOYYNKSVXCOJOGX-UHFFFAOYSA-N
MW308.85 g/mol
LogP5.28
Rot. Bonds2

About 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid

4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 107561103) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid
PubChem CID107561103
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2CC(C(C)(C)C)CCC2C(=O)O)cc1Cl
InChIInChI=1S/C18H25ClO2/c1-11-5-6-12(9-16(11)19)15-10-13(18(2,3)4)7-8-14(15)17(20)21/h5-6,9,13-15H,7-8,10H2,1-4H3,(H,20,21)
InChIKeyOYYNKSVXCOJOGX-UHFFFAOYSA-N
XLogP5.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.85
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 81020836
4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid
CID 105396244
4-tert-butyl-2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 81020670
4-tert-butyl-2-(5-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 115375614
cis-(1R,2S)-2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 51888152
2-(2-amino-4-methyl-3-pyridinyl)-4-tert-butylcyclohexane-1-carboxylic acid
CID 81013735
3-(3-chloro-4-methylphenyl)-2-methylpyrrolidine
CID 106818311
1-[2-(3,4-dichlorophenyl)cyclopropyl]ethanone
CID 43150273
4-tert-butyl-2-(3-fluoro-4-methylphenyl)cyclohexan-1-amine
CID 107129553
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 110190846
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
trans-(1R,2R)-2-(3-bromo-4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 154832180

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid (CID 107561103) is 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid is Cc1ccc(C2CC(C(C)(C)C)CCC2C(=O)O)cc1Cl.
What is the InChIKey of 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is OYYNKSVXCOJOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-11-5-6-12(9-16(11)19)15-10-13(18(2,3)4)7-8-14(15)17(20)21/h5-6,9,13-15H,7-8,10H2,1-4H3,(H,20,21).
What are the key properties of 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 308.85 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-chloro-4-methylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107561103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).