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

C17H22F8O4 — CID 91700737

IUPAC4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCC1CC(C)CC(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C17H22F8O4/c1-9-5-10(2)7-11(6-9)29-13(27)4-3-12(26)28-8-15(20,21)17(24,25)16(22,23)14(18)19/h9-11,14H,3-8H2,1-2H3
InChIKeyXLOMALSLXABOJX-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.85
Rot. Bonds9

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

4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91700737) has the molecular formula C17H22F8O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91700737
Molecular FormulaC17H22F8O4
Molecular Weight442.34 g/mol
Exact Mass442.14
IUPAC Name4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCC1CC(C)CC(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1
InChIInChI=1S/C17H22F8O4/c1-9-5-10(2)7-11(6-9)29-13(27)4-3-12(26)28-8-15(20,21)17(24,25)16(22,23)14(18)19/h9-11,14H,3-8H2,1-2H3
InChIKeyXLOMALSLXABOJX-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.85
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 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91700737) is 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is CC1CC(C)CC(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C1.
What is the InChIKey of 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is XLOMALSLXABOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F8O4/c1-9-5-10(2)7-11(6-9)29-13(27)4-3-12(26)28-8-15(20,21)17(24,25)16(22,23)14(18)19/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 442.34 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dimethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91700737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).