methyl 4-cyano-3-methylbutanoate

C7H11NO2 — CID 83479099

IUPACmethyl 4-cyano-3-methylbutanoate
SMILESCOC(=O)CC(C)CC#N
InChIInChI=1S/C7H11NO2/c1-6(3-4-8)5-7(9)10-2/h6H,3,5H2,1-2H3
InChIKeyLMHXJFHZKORBIB-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.10
Rot. Bonds3

About methyl 4-cyano-3-methylbutanoate

methyl 4-cyano-3-methylbutanoate (PubChem CID 83479099) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is methyl 4-cyano-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-cyano-3-methylbutanoate
PubChem CID83479099
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namemethyl 4-cyano-3-methylbutanoate
SMILESCOC(=O)CC(C)CC#N
InChIInChI=1S/C7H11NO2/c1-6(3-4-8)5-7(9)10-2/h6H,3,5H2,1-2H3
InChIKeyLMHXJFHZKORBIB-UHFFFAOYSA-N
XLogP1.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
methyl 3-acetyloxy-4-cyanobutanoate
CID 23256161
dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile
CID 160669385
dimethyl 3-cyanopentanedioate
CID 14911868
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
3,7,7-trimethyl-5-oxooctanenitrile
CID 129272381
5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid
CID 176543754

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-methylbutanoate?
The IUPAC name of methyl 4-cyano-3-methylbutanoate (CID 83479099) is methyl 4-cyano-3-methylbutanoate.
What is the SMILES notation for methyl 4-cyano-3-methylbutanoate?
The canonical SMILES for methyl 4-cyano-3-methylbutanoate is COC(=O)CC(C)CC#N.
What is the InChIKey of methyl 4-cyano-3-methylbutanoate?
The InChIKey is LMHXJFHZKORBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(3-4-8)5-7(9)10-2/h6H,3,5H2,1-2H3.
What are the key properties of methyl 4-cyano-3-methylbutanoate?
methyl 4-cyano-3-methylbutanoate has a molecular weight of 141.17 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-methylbutanoate is sourced from PubChem (CID 83479099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).