1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate

C13H16N2O4 — CID 123988780

IUPAC1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OC1CC1)C(C#N)C#N
InChIInChI=1S/C13H16N2O4/c1-3-13(9(7-14)8-15,11(16)18-4-2)12(17)19-10-5-6-10/h9-10H,3-6H2,1-2H3
InChIKeyUEGUJZKJRWICKW-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.31
Rot. Bonds6

About 1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate

1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate (PubChem CID 123988780) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate
PubChem CID123988780
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OC1CC1)C(C#N)C#N
InChIInChI=1S/C13H16N2O4/c1-3-13(9(7-14)8-15,11(16)18-4-2)12(17)19-10-5-6-10/h9-10H,3-6H2,1-2H3
InChIKeyUEGUJZKJRWICKW-UHFFFAOYSA-N
XLogP1.31
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.31
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

diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate
CID 118142505
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate
CID 170904307
ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate
CID 154367287
diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate
CID 102102771
ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate
CID 170092949
ethyl (2R)-3,3-dicyano-2-(6-cyclopropylpyridazin-3-yl)-2-methylpropanoate
CID 125491480
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
dicyclohexyl 2,3-dicyano-2-methylbutanedioate
CID 174664910

Frequently Asked Questions

What is the IUPAC name of 1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate?
The IUPAC name of 1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate (CID 123988780) is 1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate.
What is the SMILES notation for 1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate?
The canonical SMILES for 1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate is CCOC(=O)C(CC)(C(=O)OC1CC1)C(C#N)C#N.
What is the InChIKey of 1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate?
The InChIKey is UEGUJZKJRWICKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-13(9(7-14)8-15,11(16)18-4-2)12(17)19-10-5-6-10/h9-10H,3-6H2,1-2H3.
What are the key properties of 1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate?
1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate has a molecular weight of 264.28 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclopropyl 3-O-ethyl 2-(dicyanomethyl)-2-ethylpropanedioate is sourced from PubChem (CID 123988780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).