4-tert-butyl-3,3-dimethylcyclohexan-1-one

C12H22O — CID 168743359

IUPAC4-tert-butyl-3,3-dimethylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)CC1(C)C
InChIInChI=1S/C12H22O/c1-11(2,3)10-7-6-9(13)8-12(10,4)5/h10H,6-8H2,1-5H3
InChIKeyQMJKSEJGAPZBCO-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.43
Rot. Bonds

About 4-tert-butyl-3,3-dimethylcyclohexan-1-one

4-tert-butyl-3,3-dimethylcyclohexan-1-one (PubChem CID 168743359) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-tert-butyl-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-3,3-dimethylcyclohexan-1-one
PubChem CID168743359
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-tert-butyl-3,3-dimethylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)CC1(C)C
InChIInChI=1S/C12H22O/c1-11(2,3)10-7-6-9(13)8-12(10,4)5/h10H,6-8H2,1-5H3
InChIKeyQMJKSEJGAPZBCO-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 4-tert-butyl-3,3-dimethylcyclohexan-1-one (CID 168743359) is 4-tert-butyl-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-3,3-dimethylcyclohexan-1-one is CC(C)(C)C1CCC(=O)CC1(C)C.
What is the InChIKey of 4-tert-butyl-3,3-dimethylcyclohexan-1-one?
The InChIKey is QMJKSEJGAPZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-11(2,3)10-7-6-9(13)8-12(10,4)5/h10H,6-8H2,1-5H3.
What are the key properties of 4-tert-butyl-3,3-dimethylcyclohexan-1-one?
4-tert-butyl-3,3-dimethylcyclohexan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 168743359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).