ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate

C13H21NO2 — CID 10489286

IUPACethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate
SMILESCCOC(=O)CC1(C#N)CCCC(C)(C)C1
InChIInChI=1S/C13H21NO2/c1-4-16-11(15)8-13(10-14)7-5-6-12(2,3)9-13/h4-9H2,1-3H3
InChIKeyKZMUJLJRZYKMIJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.05
Rot. Bonds3

About ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate

ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate (PubChem CID 10489286) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate
PubChem CID10489286
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate
SMILESCCOC(=O)CC1(C#N)CCCC(C)(C)C1
InChIInChI=1S/C13H21NO2/c1-4-16-11(15)8-13(10-14)7-5-6-12(2,3)9-13/h4-9H2,1-3H3
InChIKeyKZMUJLJRZYKMIJ-UHFFFAOYSA-N
XLogP3.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate?
The IUPAC name of ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate (CID 10489286) is ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate?
The canonical SMILES for ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate is CCOC(=O)CC1(C#N)CCCC(C)(C)C1.
What is the InChIKey of ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate?
The InChIKey is KZMUJLJRZYKMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-16-11(15)8-13(10-14)7-5-6-12(2,3)9-13/h4-9H2,1-3H3.
What are the key properties of ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate?
ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate has a molecular weight of 223.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyano-3,3-dimethylcyclohexyl)acetate is sourced from PubChem (CID 10489286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).