diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate

C13H18N2O4 — CID 118142505

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

About diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate

diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate (PubChem CID 118142505) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate
PubChem CID118142505
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namediethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(C)C)C(C#N)C#N
InChIInChI=1S/C13H18N2O4/c1-5-18-11(16)13(9(3)4,10(7-14)8-15)12(17)19-6-2/h9-10H,5-6H2,1-4H3
InChIKeyWEDJLTRBKOFMKK-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate
CID 158400674
diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate
CID 170904307
ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate
CID 170092949
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-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate
CID 87138634
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
CID 11344645

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate (CID 118142505) is diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate is CCOC(=O)C(C(=O)OCC)(C(C)C)C(C#N)C#N.
What is the InChIKey of diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate?
The InChIKey is WEDJLTRBKOFMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-5-18-11(16)13(9(3)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-propan-2-ylpropanedioate?
diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate 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-propan-2-ylpropanedioate is sourced from PubChem (CID 118142505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).