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

C19H22F8O4 — CID 91714797

IUPAC4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C19H22F8O4/c20-16(21)18(24,25)19(26,27)17(22,23)8-30-13(28)1-2-14(29)31-15-11-4-9-3-10(6-11)7-12(15)5-9/h9-12,15-16H,1-8H2
InChIKeyFSWQMUPUKTVOEE-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.85
Rot. Bonds9

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

4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91714797) has the molecular formula C19H22F8O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is 4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91714797
Molecular FormulaC19H22F8O4
Molecular Weight466.37 g/mol
Exact Mass466.14
IUPAC Name4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C19H22F8O4/c20-16(21)18(24,25)19(26,27)17(22,23)8-30-13(28)1-2-14(29)31-15-11-4-9-3-10(6-11)7-12(15)5-9/h9-12,15-16H,1-8H2
InChIKeyFSWQMUPUKTVOEE-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
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-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91714797) is 4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is O=C(CCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is FSWQMUPUKTVOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F8O4/c20-16(21)18(24,25)19(26,27)17(22,23)8-30-13(28)1-2-14(29)31-15-11-4-9-3-10(6-11)7-12(15)5-9/h9-12,15-16H,1-8H2.
What are the key properties of 4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
4-O-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 466.37 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-(2-adamantyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91714797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).