(3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate

C15H23F3O4S — CID 50905332

IUPAC(3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCCCC1(CCC)C(=O)CC(C)(C)C=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H23F3O4S/c1-5-7-14(8-6-2)11(19)9-13(3,4)10-12(14)22-23(20,21)15(16,17)18/h10H,5-9H2,1-4H3
InChIKeyDGCLXYLGVFRVMP-UHFFFAOYSA-N
MW356.41 g/mol
LogP4.32
Rot. Bonds6

About (3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate

(3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 50905332) has the molecular formula C15H23F3O4S and a molecular weight of 356.41 g/mol. Its IUPAC name is (3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID50905332
Molecular FormulaC15H23F3O4S
Molecular Weight356.41 g/mol
Exact Mass356.13
IUPAC Name(3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESCCCC1(CCC)C(=O)CC(C)(C)C=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H23F3O4S/c1-5-7-14(8-6-2)11(19)9-13(3,4)10-12(14)22-23(20,21)15(16,17)18/h10H,5-9H2,1-4H3
InChIKeyDGCLXYLGVFRVMP-UHFFFAOYSA-N
XLogP4.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate (CID 50905332) is (3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate is CCCC1(CCC)C(=O)CC(C)(C)C=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is DGCLXYLGVFRVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4S/c1-5-7-14(8-6-2)11(19)9-13(3,4)10-12(14)22-23(20,21)15(16,17)18/h10H,5-9H2,1-4H3.
What are the key properties of (3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate?
(3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 356.41 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 50905332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).