ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate

C17H22O3 — CID 117438595

IUPACethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C2CCC(C)CC2)cc1
InChIInChI=1S/C17H22O3/c1-3-20-17(19)16(18)15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h8-13H,3-7H2,1-2H3
InChIKeyQYXWGJLUNHGCCB-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.73
Rot. Bonds4

About ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate

ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate (PubChem CID 117438595) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate
PubChem CID117438595
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C2CCC(C)CC2)cc1
InChIInChI=1S/C17H22O3/c1-3-20-17(19)16(18)15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h8-13H,3-7H2,1-2H3
InChIKeyQYXWGJLUNHGCCB-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate 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

ethyl 2-oxo-2-(4-piperidin-4-ylphenyl)acetate
CID 117407560
ethyl 2-oxo-2-[4-(thietan-3-yl)phenyl]acetate
CID 117379279
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 141124897
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
1-[4-(4-methylcyclohexyl)phenyl]-2-(4-methylphenyl)ethanone
CID 59938752
1-[(E)-1,2-difluoro-2-[4-(4-methylcyclohexyl)phenyl]ethenyl]-4-ethoxybenzene
CID 139790644
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
[4-(4-methylcyclohexyl)phenyl] butanoate
CID 163951339
ethyl (2E)-2-hydroxyimino-2-[4-(oxan-4-yl)phenyl]acetate
CID 123718793
2-(4-cyclopropylphenyl)-2-oxoacetic acid
CID 117281739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate (CID 117438595) is ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C2CCC(C)CC2)cc1.
What is the InChIKey of ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate?
The InChIKey is QYXWGJLUNHGCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-20-17(19)16(18)15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h8-13H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate?
ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate has a molecular weight of 274.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117438595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).