ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate

C13H22O3 — CID 13184322

IUPACethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C13H22O3/c1-5-16-12(15)10-8-9(13(2,3)4)6-7-11(10)14/h9-10H,5-8H2,1-4H3
InChIKeyJHTDFSYUZRZZBQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds2

About ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate

ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate (PubChem CID 13184322) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate
PubChem CID13184322
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C13H22O3/c1-5-16-12(15)10-8-9(13(2,3)4)6-7-11(10)14/h9-10H,5-8H2,1-4H3
InChIKeyJHTDFSYUZRZZBQ-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
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 ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate (CID 13184322) is ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1CC(C(C)(C)C)CCC1=O.
What is the InChIKey of ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is JHTDFSYUZRZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-16-12(15)10-8-9(13(2,3)4)6-7-11(10)14/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate?
ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 13184322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).