ethyl 2-(cyanomethyl)-3-methylbutanoate

C9H15NO2 — CID 134955615

IUPACethyl 2-(cyanomethyl)-3-methylbutanoate
SMILESCCOC(=O)C(CC#N)C(C)C
InChIInChI=1S/C9H15NO2/c1-4-12-9(11)8(5-6-10)7(2)3/h7-8H,4-5H2,1-3H3
InChIKeyLXQYQERZPZNMNG-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.74
Rot. Bonds4

About ethyl 2-(cyanomethyl)-3-methylbutanoate

ethyl 2-(cyanomethyl)-3-methylbutanoate (PubChem CID 134955615) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl 2-(cyanomethyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(cyanomethyl)-3-methylbutanoate
PubChem CID134955615
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl 2-(cyanomethyl)-3-methylbutanoate
SMILESCCOC(=O)C(CC#N)C(C)C
InChIInChI=1S/C9H15NO2/c1-4-12-9(11)8(5-6-10)7(2)3/h7-8H,4-5H2,1-3H3
InChIKeyLXQYQERZPZNMNG-UHFFFAOYSA-N
XLogP1.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate
CID 83041447
ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate
CID 63223074
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
CID 58052006
ethyl 2-(cyanomethyl)decanoate
CID 141068324
diethyl 2-ethyl-3-propan-2-ylbutanedioate
CID 22639846
ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride
CID 131858881
ethyl 4-chloro-2-propan-2-ylpent-4-enoate
CID 13370940
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(cyanomethyl)-3-methylbutanoate (CID 134955615) is ethyl 2-(cyanomethyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(cyanomethyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(cyanomethyl)-3-methylbutanoate is CCOC(=O)C(CC#N)C(C)C.
What is the InChIKey of ethyl 2-(cyanomethyl)-3-methylbutanoate?
The InChIKey is LXQYQERZPZNMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-12-9(11)8(5-6-10)7(2)3/h7-8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(cyanomethyl)-3-methylbutanoate?
ethyl 2-(cyanomethyl)-3-methylbutanoate has a molecular weight of 169.22 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanomethyl)-3-methylbutanoate is sourced from PubChem (CID 134955615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).