diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate

C14H23NO4 — CID 87203866

IUPACdiethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
SMILESCCOC(=O)C(CC)C(C#N)(C(=O)OCC)C(C)C
InChIInChI=1S/C14H23NO4/c1-6-11(12(16)18-7-2)14(9-15,10(4)5)13(17)19-8-3/h10-11H,6-8H2,1-5H3
InChIKeyDRYRGLKXIYTIFV-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.30
Rot. Bonds7

About diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate

diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate (PubChem CID 87203866) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate.

Molecular Properties

Compound Namediethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
PubChem CID87203866
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namediethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
SMILESCCOC(=O)C(CC)C(C#N)(C(=O)OCC)C(C)C
InChIInChI=1S/C14H23NO4/c1-6-11(12(16)18-7-2)14(9-15,10(4)5)13(17)19-8-3/h10-11H,6-8H2,1-5H3
InChIKeyDRYRGLKXIYTIFV-UHFFFAOYSA-N
XLogP2.30
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate
CID 87138634
4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate
CID 141391780
diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate
CID 141477098
diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
CID 141477104
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate
CID 118142505
ethyl 4-cyano-2-(trifluoromethyl)pentanoate
CID 174752311
2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate
CID 11328536
4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate
CID 141391784
ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 5385606
ethyl (Z,2S)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 92529999
4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 59124916

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate?
The IUPAC name of diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate (CID 87203866) is diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate.
What is the SMILES notation for diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate?
The canonical SMILES for diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate is CCOC(=O)C(CC)C(C#N)(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate?
The InChIKey is DRYRGLKXIYTIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-11(12(16)18-7-2)14(9-15,10(4)5)13(17)19-8-3/h10-11H,6-8H2,1-5H3.
What are the key properties of diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate?
diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate has a molecular weight of 269.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate is sourced from PubChem (CID 87203866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).