[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate

C15H18O3 — CID 2418966

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
SMILESCc1ccc(C(=O)COC(=O)C2CCC2)cc1C
InChIInChI=1S/C15H18O3/c1-10-6-7-13(8-11(10)2)14(16)9-18-15(17)12-4-3-5-12/h6-8,12H,3-5,9H2,1-2H3
InChIKeyKAAGPDYJBLIQGX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.83
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 2418966) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID2418966
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate
SMILESCc1ccc(C(=O)COC(=O)C2CCC2)cc1C
InChIInChI=1S/C15H18O3/c1-10-6-7-13(8-11(10)2)14(16)9-18-15(17)12-4-3-5-12/h6-8,12H,3-5,9H2,1-2H3
InChIKeyKAAGPDYJBLIQGX-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] cyclobutanecarboxylate
CID 23856260
3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1R,2S,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 902572
3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1S,2S,3R,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11894258
3-O-[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-O-methyl (1S,2S,3S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11894259
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381608
[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
CID 23939872
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] piperidine-4-carboxylate
CID 174964194
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004060
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] cyclobutanecarboxylate
CID 7518089
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004217
1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 93026208
(3-aminocyclohexyl)-(3,4-dimethylphenyl)methanone
CID 116568873

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate (CID 2418966) is [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate is Cc1ccc(C(=O)COC(=O)C2CCC2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is KAAGPDYJBLIQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-10-6-7-13(8-11(10)2)14(16)9-18-15(17)12-4-3-5-12/h6-8,12H,3-5,9H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 2418966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).