tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate

C13H22O3 — CID 21479100

IUPACtert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1CC=O
InChIInChI=1S/C13H22O3/c1-13(2,3)16-12(15)11-7-5-4-6-10(11)8-9-14/h9-11H,4-8H2,1-3H3
InChIKeyBEGDYHSSBQQGKN-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate

tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate (PubChem CID 21479100) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate
PubChem CID21479100
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1CC=O
InChIInChI=1S/C13H22O3/c1-13(2,3)16-12(15)11-7-5-4-6-10(11)8-9-14/h9-11H,4-8H2,1-3H3
InChIKeyBEGDYHSSBQQGKN-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-sulfanylcyclohexane-1-carboxylate
CID 138571057
2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
tert-butyl 4-chloro-2-ethylcyclohexane-1-carboxylate
CID 169187536
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
tert-butyl 2-(methylamino)cyclohexane-1-carboxylate
CID 70853538
2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate
CID 54540024
cis-tert-butyl (1R,2S)-2-hydrazinylcyclohexane-1-carboxylate
CID 151224928
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983745
trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
CID 70253101
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate (CID 21479100) is tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCCCC1CC=O.
What is the InChIKey of tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate?
The InChIKey is BEGDYHSSBQQGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(2,3)16-12(15)11-7-5-4-6-10(11)8-9-14/h9-11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate?
tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 21479100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).