diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate

C13H18N2O4 — CID 170904307

IUPACdiethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate
SMILESCCOC(=O)C(C)C(C)(C(=O)OCC)C(C#N)C#N
InChIInChI=1S/C13H18N2O4/c1-5-18-11(16)9(3)13(4,10(7-14)8-15)12(17)19-6-2/h9-10H,5-6H2,1-4H3
InChIKeyDGZUYIOJVOBOED-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.42
Rot. Bonds6

About diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate

diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate (PubChem CID 170904307) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate.

Molecular Properties

Compound Namediethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate
PubChem CID170904307
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namediethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate
SMILESCCOC(=O)C(C)C(C)(C(=O)OCC)C(C#N)C#N
InChIInChI=1S/C13H18N2O4/c1-5-18-11(16)9(3)13(4,10(7-14)8-15)12(17)19-6-2/h9-10H,5-6H2,1-4H3
InChIKeyDGZUYIOJVOBOED-UHFFFAOYSA-N
XLogP1.42
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate
CID 118142505
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate
CID 170092949
ethyl 2-cyano-3,3-dimethylpentanoate
CID 15446073
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
CID 141477104
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate
CID 123988780
diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
CID 87203866
diethyl 2,4-dicyanopentanedioate
CID 15932776

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate?
The IUPAC name of diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate (CID 170904307) is diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate.
What is the SMILES notation for diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate?
The canonical SMILES for diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate is CCOC(=O)C(C)C(C)(C(=O)OCC)C(C#N)C#N.
What is the InChIKey of diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate?
The InChIKey is DGZUYIOJVOBOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-5-18-11(16)9(3)13(4,10(7-14)8-15)12(17)19-6-2/h9-10H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate?
diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate has a molecular weight of 266.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate is sourced from PubChem (CID 170904307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).