tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate

C13H16O4 — CID 15642661

IUPACtert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCOc1ccc(C(=O)OC(C)(C)C)ccc1=O
InChIInChI=1S/C13H16O4/c1-13(2,3)17-12(15)9-5-7-10(14)11(16-4)8-6-9/h5-8H,1-4H3
InChIKeyFUJMAUYUDDBHEU-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate

tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 15642661) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID15642661
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nametert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCOc1ccc(C(=O)OC(C)(C)C)ccc1=O
InChIInChI=1S/C13H16O4/c1-13(2,3)17-12(15)9-5-7-10(14)11(16-4)8-6-9/h5-8H,1-4H3
InChIKeyFUJMAUYUDDBHEU-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate (CID 15642661) is tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate is COc1ccc(C(=O)OC(C)(C)C)ccc1=O.
What is the InChIKey of tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is FUJMAUYUDDBHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,3)17-12(15)9-5-7-10(14)11(16-4)8-6-9/h5-8H,1-4H3.
What are the key properties of tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 15642661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).