1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid

C19H26O3 — CID 54542229

IUPAC1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)c(CC(=O)C2CCCCC2(C)C(=O)O)c(C)c1
InChIInChI=1S/C19H26O3/c1-12-9-13(2)15(14(3)10-12)11-17(20)16-7-5-6-8-19(16,4)18(21)22/h9-10,16H,5-8,11H2,1-4H3,(H,21,22)
InChIKeyZEANXTADSPRKOS-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.00
Rot. Bonds4

About 1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid

1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid (PubChem CID 54542229) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid
PubChem CID54542229
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)c(CC(=O)C2CCCCC2(C)C(=O)O)c(C)c1
InChIInChI=1S/C19H26O3/c1-12-9-13(2)15(14(3)10-12)11-17(20)16-7-5-6-8-19(16,4)18(21)22/h9-10,16H,5-8,11H2,1-4H3,(H,21,22)
InChIKeyZEANXTADSPRKOS-UHFFFAOYSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid (CID 54542229) is 1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid is Cc1cc(C)c(CC(=O)C2CCCCC2(C)C(=O)O)c(C)c1.
What is the InChIKey of 1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZEANXTADSPRKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-12-9-13(2)15(14(3)10-12)11-17(20)16-7-5-6-8-19(16,4)18(21)22/h9-10,16H,5-8,11H2,1-4H3,(H,21,22).
What are the key properties of 1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid?
1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid has a molecular weight of 302.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54542229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).