diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate

C15H25NO4 — CID 141477098

IUPACdiethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate
SMILESCCOC(=O)C(CC(C)C)C(C#N)(CC)C(=O)OCC
InChIInChI=1S/C15H25NO4/c1-6-15(10-16,14(18)20-8-3)12(9-11(4)5)13(17)19-7-2/h11-12H,6-9H2,1-5H3
InChIKeyJLLJMZFSIPHQNO-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.69
Rot. Bonds8

About diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate

diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate (PubChem CID 141477098) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate
PubChem CID141477098
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namediethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate
SMILESCCOC(=O)C(CC(C)C)C(C#N)(CC)C(=O)OCC
InChIInChI=1S/C15H25NO4/c1-6-15(10-16,14(18)20-8-3)12(9-11(4)5)13(17)19-7-2/h11-12H,6-9H2,1-5H3
InChIKeyJLLJMZFSIPHQNO-UHFFFAOYSA-N
XLogP2.69
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate
CID 141391784
diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
CID 141477104
diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
CID 87203866
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl 4-cyano-2-(trifluoromethyl)pentanoate
CID 174752311
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
2-acetyl-2-ethyl-3-methylbutanenitrile
CID 141089775
ethyl 2-methyl-2-(2-methylpropylsulfanyl)propanoate
CID 116853881
ethyl 2-hydroxy-2,5-dimethyl-3-(2-methylpropyl)hexanoate
CID 114868881
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
CID 58052006
ethyl (2R)-4-methyl-2-propan-2-yloxypentanoate
CID 89114303
diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate
CID 170904307

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate?
The IUPAC name of diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate (CID 141477098) is diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate.
What is the SMILES notation for diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate?
The canonical SMILES for diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate is CCOC(=O)C(CC(C)C)C(C#N)(CC)C(=O)OCC.
What is the InChIKey of diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate?
The InChIKey is JLLJMZFSIPHQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-6-15(10-16,14(18)20-8-3)12(9-11(4)5)13(17)19-7-2/h11-12H,6-9H2,1-5H3.
What are the key properties of diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate?
diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate has a molecular weight of 283.37 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate is sourced from PubChem (CID 141477098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).