tert-butyl 2-oxocyclohex-3-ene-1-carboxylate

C11H16O3 — CID 86258730

IUPACtert-butyl 2-oxocyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC=CC1=O
InChIInChI=1S/C11H16O3/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h5,7-8H,4,6H2,1-3H3
InChIKeyPMIIFFURERKTIB-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds1

About tert-butyl 2-oxocyclohex-3-ene-1-carboxylate

tert-butyl 2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 86258730) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxocyclohex-3-ene-1-carboxylate
PubChem CID86258730
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nametert-butyl 2-oxocyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC=CC1=O
InChIInChI=1S/C11H16O3/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h5,7-8H,4,6H2,1-3H3
InChIKeyPMIIFFURERKTIB-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
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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Related Compounds

Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
(+)-8-Acetoxycarvone
CID 157009950
Ethyl 5-oxocyclohex-3-ene-1-carboxylate
CID 15615678
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
5-Acetoxymethyl-2-cyclohexen-1-one
CID 14039097
6-Methyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 23216266
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082
Ethyl 2-cyclopent-3-en-1-yl-3-oxobutanoate
CID 357674
Ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate
CID 71343367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 2-oxocyclohex-3-ene-1-carboxylate (CID 86258730) is tert-butyl 2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxocyclohex-3-ene-1-carboxylate is CC(C)(C)OC(=O)C1CCC=CC1=O.
What is the InChIKey of tert-butyl 2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is PMIIFFURERKTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h5,7-8H,4,6H2,1-3H3.
What are the key properties of tert-butyl 2-oxocyclohex-3-ene-1-carboxylate?
tert-butyl 2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 86258730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).