trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one

C8H12Cl2O — CID 130863746

IUPACtrans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)C[C@H](Cl)C(=O)[C@@H](Cl)C1
InChIInChI=1S/C8H12Cl2O/c1-8(2)3-5(9)7(11)6(10)4-8/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyOFZNFGSWLLEFBV-WDSKDSINSA-N
MW195.09 g/mol
LogP2.59
Rot. Bonds

About trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one

trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one (PubChem CID 130863746) has the molecular formula C8H12Cl2O and a molecular weight of 195.09 g/mol. Its IUPAC name is trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one
PubChem CID130863746
Molecular FormulaC8H12Cl2O
Molecular Weight195.09 g/mol
Exact Mass194.03
IUPAC Nametrans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)C[C@H](Cl)C(=O)[C@@H](Cl)C1
InChIInChI=1S/C8H12Cl2O/c1-8(2)3-5(9)7(11)6(10)4-8/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyOFZNFGSWLLEFBV-WDSKDSINSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.09
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one?
The IUPAC name of trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one (CID 130863746) is trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one is CC1(C)C[C@H](Cl)C(=O)[C@@H](Cl)C1.
What is the InChIKey of trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one?
The InChIKey is OFZNFGSWLLEFBV-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12Cl2O/c1-8(2)3-5(9)7(11)6(10)4-8/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one?
trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one has a molecular weight of 195.09 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 130863746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).