2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid

C17H24O3 — CID 81021418

IUPAC2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(C)cc1C1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C17H24O3/c1-11-5-6-15(20-4)13(9-11)14-10-17(2,3)8-7-12(14)16(18)19/h5-6,9,12,14H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyJATSGLJOQALEPL-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.00
Rot. Bonds3

About 2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid

2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 81021418) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID81021418
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCOc1ccc(C)cc1C1CC(C)(C)CCC1C(=O)O
InChIInChI=1S/C17H24O3/c1-11-5-6-15(20-4)13(9-11)14-10-17(2,3)8-7-12(14)16(18)19/h5-6,9,12,14H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyJATSGLJOQALEPL-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid (CID 81021418) is 2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid is COc1ccc(C)cc1C1CC(C)(C)CCC1C(=O)O.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is JATSGLJOQALEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-11-5-6-15(20-4)13(9-11)14-10-17(2,3)8-7-12(14)16(18)19/h5-6,9,12,14H,7-8,10H2,1-4H3,(H,18,19).
What are the key properties of 2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 276.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).