(4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate

C11H15NO4 — CID 138459983

IUPAC(4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CC(C#N)C(=O)O1
InChIInChI=1S/C11H15NO4/c1-11(2,3)10(14)15-6-8-4-7(5-12)9(13)16-8/h7-8H,4,6H2,1-3H3
InChIKeyLHZBTINAKXBYNX-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.03
Rot. Bonds2

About (4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate

(4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate (PubChem CID 138459983) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate
PubChem CID138459983
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CC(C#N)C(=O)O1
InChIInChI=1S/C11H15NO4/c1-11(2,3)10(14)15-6-8-4-7(5-12)9(13)16-8/h7-8H,4,6H2,1-3H3
InChIKeyLHZBTINAKXBYNX-UHFFFAOYSA-N
XLogP1.03
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate (CID 138459983) is (4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1CC(C#N)C(=O)O1.
What is the InChIKey of (4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is LHZBTINAKXBYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(2,3)10(14)15-6-8-4-7(5-12)9(13)16-8/h7-8H,4,6H2,1-3H3.
What are the key properties of (4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate?
(4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 225.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-5-oxooxolan-2-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 138459983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).