2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane

C17H31F3O4S — CID 161257759

IUPAC2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane
SMILESC.C.CC1(C)CCC=C1OS(=O)(=O)C(F)(F)F.CC1(C)CCCC1=O
InChIInChI=1S/C8H11F3O3S.C7H12O.2CH4/c1-7(2)5-3-4-6(7)14-15(12,13)8(9,10)11;1-7(2)5-3-4-6(7)8;;/h4H,3,5H2,1-2H3;3-5H2,1-2H3;2*1H4
InChIKeyVCDPRVJBCXAWTP-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.59
Rot. Bonds2

About 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane

2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane (PubChem CID 161257759) has the molecular formula C17H31F3O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane.

Molecular Properties

Compound Name2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane
PubChem CID161257759
Molecular FormulaC17H31F3O4S
Molecular Weight388.49 g/mol
Exact Mass388.19
IUPAC Name2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane
SMILESC.C.CC1(C)CCC=C1OS(=O)(=O)C(F)(F)F.CC1(C)CCCC1=O
InChIInChI=1S/C8H11F3O3S.C7H12O.2CH4/c1-7(2)5-3-4-6(7)14-15(12,13)8(9,10)11;1-7(2)5-3-4-6(7)8;;/h4H,3,5H2,1-2H3;3-5H2,1-2H3;2*1H4
InChIKeyVCDPRVJBCXAWTP-UHFFFAOYSA-N
XLogP5.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.59
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'}

Analyze 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane with MolForge

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Launch Full Analysis

Related Compounds

(9-Oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
CID 10880595
2,2-Dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate
CID 159312127
2,2-Dimethylcyclopentan-1-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate
CID 160900644
[(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate
CID 102210882

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane?
The IUPAC name of 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane (CID 161257759) is 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane.
What is the SMILES notation for 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane?
The canonical SMILES for 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane is C.C.CC1(C)CCC=C1OS(=O)(=O)C(F)(F)F.CC1(C)CCCC1=O.
What is the InChIKey of 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane?
The InChIKey is VCDPRVJBCXAWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S.C7H12O.2CH4/c1-7(2)5-3-4-6(7)14-15(12,13)8(9,10)11;1-7(2)5-3-4-6(7)8;;/h4H,3,5H2,1-2H3;3-5H2,1-2H3;2*1H4.
What are the key properties of 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane?
2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane has a molecular weight of 388.49 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane is sourced from PubChem (CID 161257759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).