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

C22H32O4 — CID 22124248

IUPACmethyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(=O)Cc2c(C)cc(C)cc2C)CCC(OC)CC1
InChIInChI=1S/C22H32O4/c1-15-10-16(2)20(17(3)11-15)12-18(23)13-22(14-21(24)26-5)8-6-19(25-4)7-9-22/h10-11,19H,6-9,12-14H2,1-5H3
InChIKeyPUESHFPSCIILHM-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.25
Rot. Bonds7

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

methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate (PubChem CID 22124248) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
PubChem CID22124248
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namemethyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(=O)Cc2c(C)cc(C)cc2C)CCC(OC)CC1
InChIInChI=1S/C22H32O4/c1-15-10-16(2)20(17(3)11-15)12-18(23)13-22(14-21(24)26-5)8-6-19(25-4)7-9-22/h10-11,19H,6-9,12-14H2,1-5H3
InChIKeyPUESHFPSCIILHM-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[7-(2-Methoxycarbonyl-ethyl)-3,4-dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl]-propionic acid methyl ester
CID 44301081
Ethyl 4-oxo-1-phenylcyclohexanecarboxylate
CID 366551
[(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate
CID 5326349
1-(2-Ethyl-3-fluoro-5-methylphenyl)-4-oxocyclohexane-1-carboxylic acid
CID 21514665
Methyl 7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-2,5-dioxoheptanoate
CID 53849914
Ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate
CID 58436317
Methyl 1-(3-fluoro-2-methylphenyl)-3-formyl-4-oxocyclohexane-1-carboxylate
CID 118559951
methyl 2-methyl-2-[(1R,2R)-3-oxo-2-[4-(trifluoromethyl)phenyl]cyclohexyl]propanoate
CID 140240441
ethyl 2-[(1R,2S)-2-(3-fluoro-5-methylphenyl)-3-oxocyclohexyl]acetate
CID 144358629
methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[4-(trifluoromethyl)phenyl]cyclohexyl]propanoate
CID 144358924
Methyl 2,4-dioxo-6-(2,4,6-trimethylphenyl)cyclohexanecarboxylate
CID 4450901
Methyl (1r,3r)-2-[2-(3-isopropyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)ethyl]-1,3-dimethyl-3-vinyl-cyclohexane-1-carboxylate
CID 129738698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate (CID 22124248) is methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate is COC(=O)CC1(CC(=O)Cc2c(C)cc(C)cc2C)CCC(OC)CC1.
What is the InChIKey of methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate?
The InChIKey is PUESHFPSCIILHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-15-10-16(2)20(17(3)11-15)12-18(23)13-22(14-21(24)26-5)8-6-19(25-4)7-9-22/h10-11,19H,6-9,12-14H2,1-5H3.
What are the key properties of methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate?
methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate has a molecular weight of 360.49 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate is sourced from PubChem (CID 22124248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).