5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C18H24F8O4 — CID 91700611

IUPAC5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCC1CC(C)CC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C18H24F8O4/c1-10-6-11(2)8-12(7-10)30-14(28)5-3-4-13(27)29-9-16(21,22)18(25,26)17(23,24)15(19)20/h10-12,15H,3-9H2,1-2H3
InChIKeyWGYHBUBPLMOJIR-UHFFFAOYSA-N
MW456.37 g/mol
LogP5.24
Rot. Bonds10

About 5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91700611) has the molecular formula C18H24F8O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is 5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91700611
Molecular FormulaC18H24F8O4
Molecular Weight456.37 g/mol
Exact Mass456.15
IUPAC Name5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCC1CC(C)CC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C18H24F8O4/c1-10-6-11(2)8-12(7-10)30-14(28)5-3-4-13(27)29-9-16(21,22)18(25,26)17(23,24)15(19)20/h10-12,15H,3-9H2,1-2H3
InChIKeyWGYHBUBPLMOJIR-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91700611) is 5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is CC1CC(C)CC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1.
What is the InChIKey of 5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is WGYHBUBPLMOJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F8O4/c1-10-6-11(2)8-12(7-10)30-14(28)5-3-4-13(27)29-9-16(21,22)18(25,26)17(23,24)15(19)20/h10-12,15H,3-9H2,1-2H3.
What are the key properties of 5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 456.37 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91700611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).