tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate

C13H16O4 — CID 54458819

IUPACtert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate
SMILESCCc1ccc(C(=O)OC(C)(C)C)c2ooc12
InChIInChI=1S/C13H16O4/c1-5-8-6-7-9(11-10(8)16-17-11)12(14)15-13(2,3)4/h6-7H,5H2,1-4H3
InChIKeyXADOQZYWTSSKBO-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate

tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate (PubChem CID 54458819) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate
PubChem CID54458819
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nametert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate
SMILESCCc1ccc(C(=O)OC(C)(C)C)c2ooc12
InChIInChI=1S/C13H16O4/c1-5-8-6-7-9(11-10(8)16-17-11)12(14)15-13(2,3)4/h6-7H,5H2,1-4H3
InChIKeyXADOQZYWTSSKBO-UHFFFAOYSA-N
XLogP3.54
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate?
The IUPAC name of tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate (CID 54458819) is tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate?
The canonical SMILES for tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate is CCc1ccc(C(=O)OC(C)(C)C)c2ooc12.
What is the InChIKey of tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate?
The InChIKey is XADOQZYWTSSKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-8-6-7-9(11-10(8)16-17-11)12(14)15-13(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate?
tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate is sourced from PubChem (CID 54458819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).