methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate

C20H28O3 — CID 67669336

IUPACmethyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCCCC1(C(C)=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H28O3/c1-13-11-14(2)17(15(3)12-13)20(16(4)21)10-8-7-9-19(20,5)18(22)23-6/h11-12H,7-10H2,1-6H3
InChIKeyOPTUIBLMQUUADT-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.19
Rot. Bonds3

About methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate

methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate (PubChem CID 67669336) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate
PubChem CID67669336
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCCCC1(C(C)=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H28O3/c1-13-11-14(2)17(15(3)12-13)20(16(4)21)10-8-7-9-19(20,5)18(22)23-6/h11-12H,7-10H2,1-6H3
InChIKeyOPTUIBLMQUUADT-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate (CID 67669336) is methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate is COC(=O)C1(C)CCCCC1(C(C)=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate?
The InChIKey is OPTUIBLMQUUADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-11-14(2)17(15(3)12-13)20(16(4)21)10-8-7-9-19(20,5)18(22)23-6/h11-12H,7-10H2,1-6H3.
What are the key properties of methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate?
methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-1-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 67669336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).