ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate

C13H21NO3 — CID 114621867

IUPACethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate
SMILESCCOC(=O)C(C#N)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C13H21NO3/c1-6-16-11(15)9(8-14)10-7-12(2,3)17-13(10,4)5/h9-10H,6-7H2,1-5H3
InChIKeyPPSQBVUHIHWTBH-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.28
Rot. Bonds3

About ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate

ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate (PubChem CID 114621867) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate
PubChem CID114621867
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate
SMILESCCOC(=O)C(C#N)C1CC(C)(C)OC1(C)C
InChIInChI=1S/C13H21NO3/c1-6-16-11(15)9(8-14)10-7-12(2,3)17-13(10,4)5/h9-10H,6-7H2,1-5H3
InChIKeyPPSQBVUHIHWTBH-UHFFFAOYSA-N
XLogP2.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate (CID 114621867) is ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate is CCOC(=O)C(C#N)C1CC(C)(C)OC1(C)C.
What is the InChIKey of ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate?
The InChIKey is PPSQBVUHIHWTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-16-11(15)9(8-14)10-7-12(2,3)17-13(10,4)5/h9-10H,6-7H2,1-5H3.
What are the key properties of ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate?
ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate has a molecular weight of 239.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(2,2,5,5-tetramethyloxolan-3-yl)acetate is sourced from PubChem (CID 114621867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).