ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate

C12H20O3 — CID 10398269

IUPACethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate
SMILESCCOC(=O)CC1C(=O)CCCC1(C)C
InChIInChI=1S/C12H20O3/c1-4-15-11(14)8-9-10(13)6-5-7-12(9,2)3/h9H,4-8H2,1-3H3
InChIKeyQKRKDBMSRYPICS-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds3

About ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate

ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate (PubChem CID 10398269) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate
PubChem CID10398269
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate
SMILESCCOC(=O)CC1C(=O)CCCC1(C)C
InChIInChI=1S/C12H20O3/c1-4-15-11(14)8-9-10(13)6-5-7-12(9,2)3/h9H,4-8H2,1-3H3
InChIKeyQKRKDBMSRYPICS-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate?
The IUPAC name of ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate (CID 10398269) is ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate?
The canonical SMILES for ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate is CCOC(=O)CC1C(=O)CCCC1(C)C.
What is the InChIKey of ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate?
The InChIKey is QKRKDBMSRYPICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-15-11(14)8-9-10(13)6-5-7-12(9,2)3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate?
ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethyl-6-oxocyclohexyl)acetate is sourced from PubChem (CID 10398269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).