ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate

C12H20O3 — CID 121003058

IUPACethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C(C)C1(C)C
InChIInChI=1S/C12H20O3/c1-5-15-11(14)9-6-7-10(13)8(2)12(9,3)4/h8-9H,5-7H2,1-4H3
InChIKeyWEWKDSKUVCTQRW-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds2

About ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate

ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate (PubChem CID 121003058) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
PubChem CID121003058
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C(C)C1(C)C
InChIInChI=1S/C12H20O3/c1-5-15-11(14)9-6-7-10(13)8(2)12(9,3)4/h8-9H,5-7H2,1-4H3
InChIKeyWEWKDSKUVCTQRW-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate (CID 121003058) is ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate is CCOC(=O)C1CCC(=O)C(C)C1(C)C.
What is the InChIKey of ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is WEWKDSKUVCTQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-11(14)9-6-7-10(13)8(2)12(9,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate?
ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 121003058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).