trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one

C12H22O — CID 102330787

IUPACtrans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC(C(C)(C)C)C[C@@H](C)C1=O
InChIInChI=1S/C12H22O/c1-8-6-10(12(3,4)5)7-9(2)11(8)13/h8-10H,6-7H2,1-5H3/t8-,9-/m1/s1
InChIKeyYNEYSORFAULDSN-RKDXNWHRSA-N
MW182.31 g/mol
LogP3.28
Rot. Bonds

About trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one

trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one (PubChem CID 102330787) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one
PubChem CID102330787
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Nametrans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC(C(C)(C)C)C[C@@H](C)C1=O
InChIInChI=1S/C12H22O/c1-8-6-10(12(3,4)5)7-9(2)11(8)13/h8-10H,6-7H2,1-5H3/t8-,9-/m1/s1
InChIKeyYNEYSORFAULDSN-RKDXNWHRSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one?
The IUPAC name of trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one (CID 102330787) is trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one is C[C@@H]1CC(C(C)(C)C)C[C@@H](C)C1=O.
What is the InChIKey of trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one?
The InChIKey is YNEYSORFAULDSN-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H22O/c1-8-6-10(12(3,4)5)7-9(2)11(8)13/h8-10H,6-7H2,1-5H3/t8-,9-/m1/s1.
What are the key properties of trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one?
trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one is sourced from PubChem (CID 102330787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).