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'}

Analyze tert-butyl 1-cyclooctyl-2-oxocyclooctane-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

Related Compounds

ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
1-cyclohexyl-2-oxocyclohexane-1-carboxylic acid
CID 103574854
tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate
CID 102277330
tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate
CID 102319397
methyl (3aS,9aR)-3,6-dioxo-1,2,4,5,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 135002807
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
tert-butyl (1S)-2-oxo-1-[(Z)-5-oxohex-2-enyl]cyclohexane-1-carboxylate
CID 177482152
tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate
CID 25258079
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
tert-butyl 1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxocyclopentane-1-carboxylate
CID 102076053
trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
CID 125426213

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).