2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate

C14H24O3 — CID 144805650

IUPAC2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate
SMILESCC(=O)OCCC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C14H24O3/c1-10(15)17-8-7-11-9-12(14(2,3)4)5-6-13(11)16/h11-12H,5-9H2,1-4H3
InChIKeyZGVMWRBEORNNAJ-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.97
Rot. Bonds3

About 2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate

2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate (PubChem CID 144805650) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate.

Molecular Properties

Compound Name2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate
PubChem CID144805650
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate
SMILESCC(=O)OCCC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C14H24O3/c1-10(15)17-8-7-11-9-12(14(2,3)4)5-6-13(11)16/h11-12H,5-9H2,1-4H3
InChIKeyZGVMWRBEORNNAJ-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
2-[(1S)-2-oxocyclohexyl]ethyl acetate
CID 20637814
2-but-3-enyl-4-tert-butylcyclohexan-1-one
CID 13032700
4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one
CID 63399146
cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one
CID 1249355
4-tert-butyl-2-(2-phenylsulfanylethyl)cyclohexan-1-one
CID 79227739
[(2E)-5-tert-butyl-2-methoxyiminocyclohexyl]methyl acetate
CID 135008577
4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one
CID 66047404
(2-oxocyclohexyl) acetate;2-(2-oxocyclohexyl)ethyl acetate
CID 175016133
2-(2-oxooxolan-3-yl)ethyl acetate
CID 11008384
4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one
CID 83290485
4-tert-butyl-2-[[ethyl(methyl)amino]methyl]cyclohexan-1-one
CID 62612694

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate?
The IUPAC name of 2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate (CID 144805650) is 2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate.
What is the SMILES notation for 2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate?
The canonical SMILES for 2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate is CC(=O)OCCC1CC(C(C)(C)C)CCC1=O.
What is the InChIKey of 2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate?
The InChIKey is ZGVMWRBEORNNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-10(15)17-8-7-11-9-12(14(2,3)4)5-6-13(11)16/h11-12H,5-9H2,1-4H3.
What are the key properties of 2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate?
2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate has a molecular weight of 240.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate is sourced from PubChem (CID 144805650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).