tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate

C21H36O3 — CID 153438182

IUPACtert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C2CCCCCCC2)CCCCCCC1=O
InChIInChI=1S/C21H36O3/c1-20(2,3)24-19(23)21(16-12-8-7-11-15-18(21)22)17-13-9-5-4-6-10-14-17/h17H,4-16H2,1-3H3
InChIKeyDFDUFOZIMPXUBM-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.60
Rot. Bonds2

About tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate

tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate (PubChem CID 153438182) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate
PubChem CID153438182
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Nametert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C2CCCCCCC2)CCCCCCC1=O
InChIInChI=1S/C21H36O3/c1-20(2,3)24-19(23)21(16-12-8-7-11-15-18(21)22)17-13-9-5-4-6-10-14-17/h17H,4-16H2,1-3H3
InChIKeyDFDUFOZIMPXUBM-UHFFFAOYSA-N
XLogP5.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate?
The IUPAC name of tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate (CID 153438182) is tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate?
The canonical SMILES for tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate is CC(C)(C)OC(=O)C1(C2CCCCCCC2)CCCCCCC1=O.
What is the InChIKey of tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate?
The InChIKey is DFDUFOZIMPXUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-20(2,3)24-19(23)21(16-12-8-7-11-15-18(21)22)17-13-9-5-4-6-10-14-17/h17H,4-16H2,1-3H3.
What are the key properties of tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate?
tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate has a molecular weight of 336.52 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate is sourced from PubChem (CID 153438182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).