ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate

C15H25NO2 — CID 54448790

IUPACethyl 2-(2-butyl-1-cyanocyclohexyl)acetate
SMILESCCCCC1CCCCC1(C#N)CC(=O)OCC
InChIInChI=1S/C15H25NO2/c1-3-5-8-13-9-6-7-10-15(13,12-16)11-14(17)18-4-2/h13H,3-11H2,1-2H3
InChIKeyWTLGTBFRIGIXNB-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.83
Rot. Bonds6

About ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate

ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate (PubChem CID 54448790) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-butyl-1-cyanocyclohexyl)acetate
PubChem CID54448790
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethyl 2-(2-butyl-1-cyanocyclohexyl)acetate
SMILESCCCCC1CCCCC1(C#N)CC(=O)OCC
InChIInChI=1S/C15H25NO2/c1-3-5-8-13-9-6-7-10-15(13,12-16)11-14(17)18-4-2/h13H,3-11H2,1-2H3
InChIKeyWTLGTBFRIGIXNB-UHFFFAOYSA-N
XLogP3.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate?
The IUPAC name of ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate (CID 54448790) is ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate?
The canonical SMILES for ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate is CCCCC1CCCCC1(C#N)CC(=O)OCC.
What is the InChIKey of ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate?
The InChIKey is WTLGTBFRIGIXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-3-5-8-13-9-6-7-10-15(13,12-16)11-14(17)18-4-2/h13H,3-11H2,1-2H3.
What are the key properties of ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate?
ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate has a molecular weight of 251.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate is sourced from PubChem (CID 54448790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).