dimethyl 2-(4-cyanobutan-2-yl)butanedioate

C11H17NO4 — CID 122220914

IUPACdimethyl 2-(4-cyanobutan-2-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(C)CCC#N
InChIInChI=1S/C11H17NO4/c1-8(5-4-6-12)9(11(14)16-3)7-10(13)15-2/h8-9H,4-5,7H2,1-3H3
InChIKeyRDYUBFMRZKMTSJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.28
Rot. Bonds6

About dimethyl 2-(4-cyanobutan-2-yl)butanedioate

dimethyl 2-(4-cyanobutan-2-yl)butanedioate (PubChem CID 122220914) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is dimethyl 2-(4-cyanobutan-2-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-cyanobutan-2-yl)butanedioate
PubChem CID122220914
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namedimethyl 2-(4-cyanobutan-2-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(C)CCC#N
InChIInChI=1S/C11H17NO4/c1-8(5-4-6-12)9(11(14)16-3)7-10(13)15-2/h8-9H,4-5,7H2,1-3H3
InChIKeyRDYUBFMRZKMTSJ-UHFFFAOYSA-N
XLogP1.28
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
dimethyl 2-(1-nitrosoethyl)butanedioate
CID 145121198
methyl 4-cyano-3-methylbutanoate
CID 83479099
methyl 2-acetamido-4-cyanobutanoate
CID 88774072
2-amino-5-cyano-N,3-dimethylpentanamide
CID 174428654
methyl 3,4-dimethylpentanoate
CID 554058
methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride
CID 139906504
dimethyl 3-cyanopentanedioate
CID 14911868
methyl 16-cyanohexadecanoate
CID 86171484
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-cyanobutan-2-yl)butanedioate?
The IUPAC name of dimethyl 2-(4-cyanobutan-2-yl)butanedioate (CID 122220914) is dimethyl 2-(4-cyanobutan-2-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(4-cyanobutan-2-yl)butanedioate?
The canonical SMILES for dimethyl 2-(4-cyanobutan-2-yl)butanedioate is COC(=O)CC(C(=O)OC)C(C)CCC#N.
What is the InChIKey of dimethyl 2-(4-cyanobutan-2-yl)butanedioate?
The InChIKey is RDYUBFMRZKMTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(5-4-6-12)9(11(14)16-3)7-10(13)15-2/h8-9H,4-5,7H2,1-3H3.
What are the key properties of dimethyl 2-(4-cyanobutan-2-yl)butanedioate?
dimethyl 2-(4-cyanobutan-2-yl)butanedioate has a molecular weight of 227.26 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-cyanobutan-2-yl)butanedioate is sourced from PubChem (CID 122220914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).