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

C13H19NO4 — CID 70810285

IUPAC(4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC(C)(C#N)C(=O)O1
InChIInChI=1S/C13H19NO4/c1-5-12(2,3)10(15)17-7-9-6-13(4,8-14)11(16)18-9/h9H,5-7H2,1-4H3
InChIKeyLWCDBCGDCTUGKL-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.81
Rot. Bonds4

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

(4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate (PubChem CID 70810285) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate
PubChem CID70810285
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC(C)(C#N)C(=O)O1
InChIInChI=1S/C13H19NO4/c1-5-12(2,3)10(15)17-7-9-6-13(4,8-14)11(16)18-9/h9H,5-7H2,1-4H3
InChIKeyLWCDBCGDCTUGKL-UHFFFAOYSA-N
XLogP1.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate (CID 70810285) is (4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CC(C)(C#N)C(=O)O1.
What is the InChIKey of (4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is LWCDBCGDCTUGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-12(2,3)10(15)17-7-9-6-13(4,8-14)11(16)18-9/h9H,5-7H2,1-4H3.
What are the key properties of (4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?
(4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 253.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-methyl-5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 70810285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).