tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate

C12H14O3 — CID 15093080

IUPACtert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(=O)cc1
InChIInChI=1S/C12H14O3/c1-12(2,3)15-11(14)9-5-4-6-10(13)8-7-9/h4-8H,1-3H3
InChIKeyRLHJGZRJQNRXAU-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.00
Rot. Bonds1

About tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate

tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 15093080) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID15093080
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nametert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(=O)cc1
InChIInChI=1S/C12H14O3/c1-12(2,3)15-11(14)9-5-4-6-10(13)8-7-9/h4-8H,1-3H3
InChIKeyRLHJGZRJQNRXAU-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate (CID 15093080) is tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate is CC(C)(C)OC(=O)c1cccc(=O)cc1.
What is the InChIKey of tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is RLHJGZRJQNRXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2,3)15-11(14)9-5-4-6-10(13)8-7-9/h4-8H,1-3H3.
What are the key properties of tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate?
tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 15093080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).