ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate

C13H21NO4 — CID 90025978

IUPACethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(C#N)C(C)C1COC(C)(C)O1
InChIInChI=1S/C13H21NO4/c1-6-16-11(15)13(5,8-14)9(2)10-7-17-12(3,4)18-10/h9-10H,6-7H2,1-5H3
InChIKeyOYSUQGKAWMFJFO-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.87
Rot. Bonds4

About ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate

ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate (PubChem CID 90025978) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate
PubChem CID90025978
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(C#N)C(C)C1COC(C)(C)O1
InChIInChI=1S/C13H21NO4/c1-6-16-11(15)13(5,8-14)9(2)10-7-17-12(3,4)18-10/h9-10H,6-7H2,1-5H3
InChIKeyOYSUQGKAWMFJFO-UHFFFAOYSA-N
XLogP1.87
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate?
The IUPAC name of ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate (CID 90025978) is ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate.
What is the SMILES notation for ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate?
The canonical SMILES for ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate is CCOC(=O)C(C)(C#N)C(C)C1COC(C)(C)O1.
What is the InChIKey of ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate?
The InChIKey is OYSUQGKAWMFJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-6-16-11(15)13(5,8-14)9(2)10-7-17-12(3,4)18-10/h9-10H,6-7H2,1-5H3.
What are the key properties of ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate?
ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate has a molecular weight of 255.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbutanoate is sourced from PubChem (CID 90025978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).