methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate

C23H34O3 — CID 22124244

IUPACmethyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(=O)Cc2c(C)cc(C)cc2C)CCC(C)C(C)C1
InChIInChI=1S/C23H34O3/c1-15-9-17(3)21(18(4)10-15)11-20(24)13-23(14-22(25)26-6)8-7-16(2)19(5)12-23/h9-10,16,19H,7-8,11-14H2,1-6H3
InChIKeyWOCGKNPOTGFBNN-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.12
Rot. Bonds6

About methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate

methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate (PubChem CID 22124244) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
PubChem CID22124244
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Namemethyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(=O)Cc2c(C)cc(C)cc2C)CCC(C)C(C)C1
InChIInChI=1S/C23H34O3/c1-15-9-17(3)21(18(4)10-15)11-20(24)13-23(14-22(25)26-6)8-7-16(2)19(5)12-23/h9-10,16,19H,7-8,11-14H2,1-6H3
InChIKeyWOCGKNPOTGFBNN-UHFFFAOYSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate with MolForge

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Related Compounds

methyl 2-[3-methyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
CID 22124266
methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
CID 22124248
methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate
CID 22124271
methyl 2-[4-ethoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
CID 22124247
methyl 1-[[2-(4-methoxy-2,6-dimethylphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate
CID 22111955
ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668505
methyl 1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668185
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 2-[3,4-dimethyl-1-(methylamino)cyclohexyl]acetate
CID 65236135
methyl 3-methyl-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 22904414
2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid
CID 139760976
carbonic acid;1-(2-methylcyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70256242

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate (CID 22124244) is methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate is COC(=O)CC1(CC(=O)Cc2c(C)cc(C)cc2C)CCC(C)C(C)C1.
What is the InChIKey of methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate?
The InChIKey is WOCGKNPOTGFBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-15-9-17(3)21(18(4)10-15)11-20(24)13-23(14-22(25)26-6)8-7-16(2)19(5)12-23/h9-10,16,19H,7-8,11-14H2,1-6H3.
What are the key properties of methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate?
methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate has a molecular weight of 358.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate is sourced from PubChem (CID 22124244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).