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

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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).