tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate

C12H18O4 — CID 20625876

IUPACtert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate
SMILESC=C1CC(C)(CC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C12H18O4/c1-8-6-12(5,16-10(8)14)7-9(13)15-11(2,3)4/h1,6-7H2,2-5H3
InChIKeyUXYBYUHQFVEFFO-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate

tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate (PubChem CID 20625876) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate
PubChem CID20625876
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate
SMILESC=C1CC(C)(CC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C12H18O4/c1-8-6-12(5,16-10(8)14)7-9(13)15-11(2,3)4/h1,6-7H2,2-5H3
InChIKeyUXYBYUHQFVEFFO-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate?
The IUPAC name of tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate (CID 20625876) is tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate is C=C1CC(C)(CC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate?
The InChIKey is UXYBYUHQFVEFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-6-12(5,16-10(8)14)7-9(13)15-11(2,3)4/h1,6-7H2,2-5H3.
What are the key properties of tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate?
tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methyl-4-methylidene-5-oxooxolan-2-yl)acetate is sourced from PubChem (CID 20625876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).