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

C20H24F8O4 — CID 91714838

IUPAC5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESO=C(CCCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C20H24F8O4/c21-17(22)19(25,26)20(27,28)18(23,24)9-31-14(29)2-1-3-15(30)32-16-12-5-10-4-11(7-12)8-13(16)6-10/h10-13,16-17H,1-9H2
InChIKeyZUEBKGIVWAWCQD-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.24
Rot. Bonds10

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

5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91714838) has the molecular formula C20H24F8O4 and a molecular weight of 480.39 g/mol. Its IUPAC name is 5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91714838
Molecular FormulaC20H24F8O4
Molecular Weight480.39 g/mol
Exact Mass480.15
IUPAC Name5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESO=C(CCCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C20H24F8O4/c21-17(22)19(25,26)20(27,28)18(23,24)9-31-14(29)2-1-3-15(30)32-16-12-5-10-4-11(7-12)8-13(16)6-10/h10-13,16-17H,1-9H2
InChIKeyZUEBKGIVWAWCQD-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
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-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91714838) is 5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is O=C(CCCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is ZUEBKGIVWAWCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F8O4/c21-17(22)19(25,26)20(27,28)18(23,24)9-31-14(29)2-1-3-15(30)32-16-12-5-10-4-11(7-12)8-13(16)6-10/h10-13,16-17H,1-9H2.
What are the key properties of 5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
5-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 480.39 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-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91714838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).