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

C22H32O3 — CID 22124271

IUPACmethyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate
SMILESCOC(=O)CC1(CC(=O)Cc2c(C)cc(C)cc2C)CCCCCC1
InChIInChI=1S/C22H32O3/c1-16-11-17(2)20(18(3)12-16)13-19(23)14-22(15-21(24)25-4)9-7-5-6-8-10-22/h11-12H,5-10,13-15H2,1-4H3
InChIKeyDFRBIQVCEXTXBB-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.02
Rot. Bonds6

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

methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate (PubChem CID 22124271) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate
PubChem CID22124271
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Namemethyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate
SMILESCOC(=O)CC1(CC(=O)Cc2c(C)cc(C)cc2C)CCCCCC1
InChIInChI=1S/C22H32O3/c1-16-11-17(2)20(18(3)12-16)13-19(23)14-22(15-21(24)25-4)9-7-5-6-8-10-22/h11-12H,5-10,13-15H2,1-4H3
InChIKeyDFRBIQVCEXTXBB-UHFFFAOYSA-N
XLogP5.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate?
The IUPAC name of methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate (CID 22124271) is methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate?
The canonical SMILES for methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate is COC(=O)CC1(CC(=O)Cc2c(C)cc(C)cc2C)CCCCCC1.
What is the InChIKey of methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate?
The InChIKey is DFRBIQVCEXTXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-16-11-17(2)20(18(3)12-16)13-19(23)14-22(15-21(24)25-4)9-7-5-6-8-10-22/h11-12H,5-10,13-15H2,1-4H3.
What are the key properties of methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate?
methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate has a molecular weight of 344.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate is sourced from PubChem (CID 22124271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).