ethyl 2-cyano-2-(4-methylcyclohexyl)acetate

C12H19NO2 — CID 11543021

IUPACethyl 2-cyano-2-(4-methylcyclohexyl)acetate
SMILESCCOC(=O)C(C#N)C1CCC(C)CC1
InChIInChI=1S/C12H19NO2/c1-3-15-12(14)11(8-13)10-6-4-9(2)5-7-10/h9-11H,3-7H2,1-2H3
InChIKeyBZKYZLYFVNGQJO-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.52
Rot. Bonds3

About ethyl 2-cyano-2-(4-methylcyclohexyl)acetate

ethyl 2-cyano-2-(4-methylcyclohexyl)acetate (PubChem CID 11543021) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-cyano-2-(4-methylcyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(4-methylcyclohexyl)acetate
PubChem CID11543021
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-cyano-2-(4-methylcyclohexyl)acetate
SMILESCCOC(=O)C(C#N)C1CCC(C)CC1
InChIInChI=1S/C12H19NO2/c1-3-15-12(14)11(8-13)10-6-4-9(2)5-7-10/h9-11H,3-7H2,1-2H3
InChIKeyBZKYZLYFVNGQJO-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(4-methylcyclohexyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(4-methylcyclohexyl)acetate (CID 11543021) is ethyl 2-cyano-2-(4-methylcyclohexyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(4-methylcyclohexyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(4-methylcyclohexyl)acetate is CCOC(=O)C(C#N)C1CCC(C)CC1.
What is the InChIKey of ethyl 2-cyano-2-(4-methylcyclohexyl)acetate?
The InChIKey is BZKYZLYFVNGQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-15-12(14)11(8-13)10-6-4-9(2)5-7-10/h9-11H,3-7H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(4-methylcyclohexyl)acetate?
ethyl 2-cyano-2-(4-methylcyclohexyl)acetate has a molecular weight of 209.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(4-methylcyclohexyl)acetate is sourced from PubChem (CID 11543021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).