2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid

C17H24O2 — CID 81021330

IUPAC2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCc1ccc(C2CC(C)(C)CCC2C(=O)O)c(C)c1
InChIInChI=1S/C17H24O2/c1-11-5-6-13(12(2)9-11)15-10-17(3,4)8-7-14(15)16(18)19/h5-6,9,14-15H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyUKKAYRNLZGATTI-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.30
Rot. Bonds2

About 2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid

2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 81021330) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID81021330
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCc1ccc(C2CC(C)(C)CCC2C(=O)O)c(C)c1
InChIInChI=1S/C17H24O2/c1-11-5-6-13(12(2)9-11)15-10-17(3,4)8-7-14(15)16(18)19/h5-6,9,14-15H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyUKKAYRNLZGATTI-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid (CID 81021330) is 2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid is Cc1ccc(C2CC(C)(C)CCC2C(=O)O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is UKKAYRNLZGATTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-11-5-6-13(12(2)9-11)15-10-17(3,4)8-7-14(15)16(18)19/h5-6,9,14-15H,7-8,10H2,1-4H3,(H,18,19).
What are the key properties of 2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 260.38 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).