4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate

C12H10N4O4 — CID 21429616

IUPAC4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate
SMILESN#CC(C#N)C(=O)OCCCCOC(=O)C(C#N)C#N
InChIInChI=1S/C12H10N4O4/c13-5-9(6-14)11(17)19-3-1-2-4-20-12(18)10(7-15)8-16/h9-10H,1-4H2
InChIKeyGYFDAQMMVYELIH-UHFFFAOYSA-N
MW274.24 g/mol
LogP0.18
Rot. Bonds7

About 4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate

4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate (PubChem CID 21429616) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate.

Molecular Properties

Compound Name4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate
PubChem CID21429616
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate
SMILESN#CC(C#N)C(=O)OCCCCOC(=O)C(C#N)C#N
InChIInChI=1S/C12H10N4O4/c13-5-9(6-14)11(17)19-3-1-2-4-20-12(18)10(7-15)8-16/h9-10H,1-4H2
InChIKeyGYFDAQMMVYELIH-UHFFFAOYSA-N
XLogP0.18
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dicyanoacetate
CID 10931428
formyl 2,2-dicyanoacetate
CID 102304875
4-cyanobutyl 5-cyanopentanoate
CID 88549953
butan-2-yl 2,2-dicyanoacetate
CID 88779667
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dicyanoacetate
CID 18358828
3-cyanopropyl 2-methylbutanoate
CID 59866982
3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate
CID 146514002
propyl 2-amino-2-cyanoacetate
CID 139798964
3-cyanopropyl nonyl carbonate
CID 155213062
4-(1-cyanoethoxy)butyl prop-2-enoate
CID 141064228
1-O-(2-cyanoethyl) 3-O-pentyl 2-(2-cyanoethyl)propanedioate
CID 135351884
butyl 2-cyano-14-hydroxytetradecanoate
CID 45139506

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate?
The IUPAC name of 4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate (CID 21429616) is 4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate.
What is the SMILES notation for 4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate?
The canonical SMILES for 4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate is N#CC(C#N)C(=O)OCCCCOC(=O)C(C#N)C#N.
What is the InChIKey of 4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate?
The InChIKey is GYFDAQMMVYELIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c13-5-9(6-14)11(17)19-3-1-2-4-20-12(18)10(7-15)8-16/h9-10H,1-4H2.
What are the key properties of 4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate?
4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate has a molecular weight of 274.24 g/mol, XLogP of 0.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate is sourced from PubChem (CID 21429616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).