ethyl 4-cyano-2,2-diethylbutanoate

C11H19NO2 — CID 88821500

IUPACethyl 4-cyano-2,2-diethylbutanoate
SMILESCCOC(=O)C(CC)(CC)CCC#N
InChIInChI=1S/C11H19NO2/c1-4-11(5-2,8-7-9-12)10(13)14-6-3/h4-8H2,1-3H3
InChIKeyHIQHLANPOYCGFT-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.66
Rot. Bonds6

About ethyl 4-cyano-2,2-diethylbutanoate

ethyl 4-cyano-2,2-diethylbutanoate (PubChem CID 88821500) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl 4-cyano-2,2-diethylbutanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2,2-diethylbutanoate
PubChem CID88821500
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl 4-cyano-2,2-diethylbutanoate
SMILESCCOC(=O)C(CC)(CC)CCC#N
InChIInChI=1S/C11H19NO2/c1-4-11(5-2,8-7-9-12)10(13)14-6-3/h4-8H2,1-3H3
InChIKeyHIQHLANPOYCGFT-UHFFFAOYSA-N
XLogP2.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
CID 87552469
diethyl 2,2-diethylhexanedioate
CID 138680184
ethyl 2,2-bis(sulfanylmethyl)butanoate
CID 87450503
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate
CID 117049634
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
ethyl 2-ethyl-2-(isocyanatomethyl)butanoate
CID 22163522
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate
CID 82531210
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
4-acetyl-4-butylheptanedinitrile
CID 12659735

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2,2-diethylbutanoate?
The IUPAC name of ethyl 4-cyano-2,2-diethylbutanoate (CID 88821500) is ethyl 4-cyano-2,2-diethylbutanoate.
What is the SMILES notation for ethyl 4-cyano-2,2-diethylbutanoate?
The canonical SMILES for ethyl 4-cyano-2,2-diethylbutanoate is CCOC(=O)C(CC)(CC)CCC#N.
What is the InChIKey of ethyl 4-cyano-2,2-diethylbutanoate?
The InChIKey is HIQHLANPOYCGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-11(5-2,8-7-9-12)10(13)14-6-3/h4-8H2,1-3H3.
What are the key properties of ethyl 4-cyano-2,2-diethylbutanoate?
ethyl 4-cyano-2,2-diethylbutanoate has a molecular weight of 197.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2,2-diethylbutanoate is sourced from PubChem (CID 88821500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).