trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one

C8H12Cl2O — CID 131008363

IUPACtrans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)[C@H](Cl)[C@H]1Cl
InChIInChI=1S/C8H12Cl2O/c1-8(2)4-3-5(11)6(9)7(8)10/h6-7H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyBONWSZZHHKAKBM-NKWVEPMBSA-N
MW195.09 g/mol
LogP2.59
Rot. Bonds

About trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one

trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one (PubChem CID 131008363) has the molecular formula C8H12Cl2O and a molecular weight of 195.09 g/mol. Its IUPAC name is trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one
PubChem CID131008363
Molecular FormulaC8H12Cl2O
Molecular Weight195.09 g/mol
Exact Mass194.03
IUPAC Nametrans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)[C@H](Cl)[C@H]1Cl
InChIInChI=1S/C8H12Cl2O/c1-8(2)4-3-5(11)6(9)7(8)10/h6-7H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyBONWSZZHHKAKBM-NKWVEPMBSA-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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Related Compounds

2,3,3-trimethylcyclopentan-1-one
CID 12842713
(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130762291
(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione
CID 131856739
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
CID 155116057
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
2,3-dichlorocyclopentan-1-one
CID 21455131
(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
CID 95565259
4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate
CID 159267109
2,3,3,4,4-pentamethylcyclohexan-1-one
CID 130436364
(1R,5S)-5,6,6-trimethylbicyclo[3.1.1]heptan-2-one
CID 130754418
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one?
The IUPAC name of trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one (CID 131008363) is trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one is CC1(C)CCC(=O)[C@H](Cl)[C@H]1Cl.
What is the InChIKey of trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one?
The InChIKey is BONWSZZHHKAKBM-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12Cl2O/c1-8(2)4-3-5(11)6(9)7(8)10/h6-7H,3-4H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of trans-(2S,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one?
trans-(2S,3S)-2,3-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,3S)-2,3-dichloro-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 131008363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).