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

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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).