tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate

C14H22O5 — CID 58875382

IUPACtert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate
SMILESCC(=O)C1OC(=O)C(C)(C)C1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H22O5/c1-8(15)11-9(14(5,6)12(17)18-11)7-10(16)19-13(2,3)4/h9,11H,7H2,1-6H3
InChIKeyXHZDCEYYMXSECS-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.88
Rot. Bonds3

About tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate

tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate (PubChem CID 58875382) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate
PubChem CID58875382
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nametert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate
SMILESCC(=O)C1OC(=O)C(C)(C)C1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H22O5/c1-8(15)11-9(14(5,6)12(17)18-11)7-10(16)19-13(2,3)4/h9,11H,7H2,1-6H3
InChIKeyXHZDCEYYMXSECS-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate?
The IUPAC name of tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate (CID 58875382) is tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate is CC(=O)C1OC(=O)C(C)(C)C1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate?
The InChIKey is XHZDCEYYMXSECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-8(15)11-9(14(5,6)12(17)18-11)7-10(16)19-13(2,3)4/h9,11H,7H2,1-6H3.
What are the key properties of tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate?
tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate has a molecular weight of 270.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-acetyl-4,4-dimethyl-5-oxooxolan-3-yl)acetate is sourced from PubChem (CID 58875382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).