(5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate

C11H15NO5 — CID 170035479

IUPAC(5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1OC(=O)OC1C#N
InChIInChI=1S/C11H15NO5/c1-4-11(2,3)9(13)15-6-8-7(5-12)16-10(14)17-8/h7-8H,4,6H2,1-3H3
InChIKeyVUVRMZMMZSVXRS-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.39
Rot. Bonds4

About (5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate

(5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate (PubChem CID 170035479) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is (5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
PubChem CID170035479
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name(5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1OC(=O)OC1C#N
InChIInChI=1S/C11H15NO5/c1-4-11(2,3)9(13)15-6-8-7(5-12)16-10(14)17-8/h7-8H,4,6H2,1-3H3
InChIKeyVUVRMZMMZSVXRS-UHFFFAOYSA-N
XLogP1.39
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-dioxocyclopentyl)methyl 2,2-dimethylbutanoate
CID 59779794
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 59815472
(2-methyl-2-trimethylsilylpropyl) 2,2-dimethylbutanoate
CID 59893089
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
iodomethyl 2,2-dimethylbutanoate
CID 14459667
(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-tert-butyl-2,4-dimethylpentanoate
CID 123842143
[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate
CID 159032304
ethyl 2,2-dimethylbutanoate
CID 20744002
5-(2-oxo-1,3-dioxolan-4-yl)pentyl 2,2-dimethylbutanoate
CID 59566554
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
2,2-dimethylbutaneperoxoate
CID 171460044
4,5-bis(methoxymethyl)-1,3-dioxolan-2-one
CID 18353942

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate (CID 170035479) is (5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1OC(=O)OC1C#N.
What is the InChIKey of (5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is VUVRMZMMZSVXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-4-11(2,3)9(13)15-6-8-7(5-12)16-10(14)17-8/h7-8H,4,6H2,1-3H3.
What are the key properties of (5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate?
(5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 241.24 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 170035479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).