4-tert-butyl-4-ethylcyclohexan-1-one

C12H22O — CID 89045760

IUPAC4-tert-butyl-4-ethylcyclohexan-1-one
SMILESCCC1(C(C)(C)C)CCC(=O)CC1
InChIInChI=1S/C12H22O/c1-5-12(11(2,3)4)8-6-10(13)7-9-12/h5-9H2,1-4H3
InChIKeyOWYRILBXVJCKEC-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.57
Rot. Bonds1

About 4-tert-butyl-4-ethylcyclohexan-1-one

4-tert-butyl-4-ethylcyclohexan-1-one (PubChem CID 89045760) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-tert-butyl-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-4-ethylcyclohexan-1-one
PubChem CID89045760
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-tert-butyl-4-ethylcyclohexan-1-one
SMILESCCC1(C(C)(C)C)CCC(=O)CC1
InChIInChI=1S/C12H22O/c1-5-12(11(2,3)4)8-6-10(13)7-9-12/h5-9H2,1-4H3
InChIKeyOWYRILBXVJCKEC-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-ethylcyclohexan-1-one?
The IUPAC name of 4-tert-butyl-4-ethylcyclohexan-1-one (CID 89045760) is 4-tert-butyl-4-ethylcyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-4-ethylcyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-4-ethylcyclohexan-1-one is CCC1(C(C)(C)C)CCC(=O)CC1.
What is the InChIKey of 4-tert-butyl-4-ethylcyclohexan-1-one?
The InChIKey is OWYRILBXVJCKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-5-12(11(2,3)4)8-6-10(13)7-9-12/h5-9H2,1-4H3.
What are the key properties of 4-tert-butyl-4-ethylcyclohexan-1-one?
4-tert-butyl-4-ethylcyclohexan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-ethylcyclohexan-1-one is sourced from PubChem (CID 89045760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).