4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate

C29H47F3O4S — CID 158756842

IUPAC4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC1(C)CCC(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)CC1.CC1(C)CCC(C2CCC(=O)CC2)CC1
InChIInChI=1S/C15H23F3O3S.C14H24O/c1-14(2)9-7-12(8-10-14)11-3-5-13(6-4-11)21-22(19,20)15(16,17)18;1-14(2)9-7-12(8-10-14)11-3-5-13(15)6-4-11/h5,11-12H,3-4,6-10H2,1-2H3;11-12H,3-10H2,1-2H3
InChIKeyIOEHCYUEXKKRBX-UHFFFAOYSA-N
MW548.75 g/mol
LogP8.72
Rot. Bonds4

About 4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate

4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 158756842) has the molecular formula C29H47F3O4S and a molecular weight of 548.75 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID158756842
Molecular FormulaC29H47F3O4S
Molecular Weight548.75 g/mol
Exact Mass548.31
IUPAC Name4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCC1(C)CCC(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)CC1.CC1(C)CCC(C2CCC(=O)CC2)CC1
InChIInChI=1S/C15H23F3O3S.C14H24O/c1-14(2)9-7-12(8-10-14)11-3-5-13(6-4-11)21-22(19,20)15(16,17)18;1-14(2)9-7-12(8-10-14)11-3-5-13(15)6-4-11/h5,11-12H,3-4,6-10H2,1-2H3;11-12H,3-10H2,1-2H3
InChIKeyIOEHCYUEXKKRBX-UHFFFAOYSA-N
XLogP8.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
CID 158248742
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437
2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 159580066
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 98051604
4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 22711419
[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 131998433
[4-(2-oxobutyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 88961431
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 132566863
[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 139451508

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate (CID 158756842) is 4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate is CC1(C)CCC(C2CC=C(OS(=O)(=O)C(F)(F)F)CC2)CC1.CC1(C)CCC(C2CCC(=O)CC2)CC1.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is IOEHCYUEXKKRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O3S.C14H24O/c1-14(2)9-7-12(8-10-14)11-3-5-13(6-4-11)21-22(19,20)15(16,17)18;1-14(2)9-7-12(8-10-14)11-3-5-13(15)6-4-11/h5,11-12H,3-4,6-10H2,1-2H3;11-12H,3-10H2,1-2H3.
What are the key properties of 4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate?
4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 548.75 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158756842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).