5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C17H20F8O4 — CID 91742783

IUPAC5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESO=C(CCCC(=O)OC1CC2CCC1C2)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H20F8O4/c18-14(19)16(22,23)17(24,25)15(20,21)8-28-12(26)2-1-3-13(27)29-11-7-9-4-5-10(11)6-9/h9-11,14H,1-8H2
InChIKeyRMBBOBVGHARMDC-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.60
Rot. Bonds10

About 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91742783) has the molecular formula C17H20F8O4 and a molecular weight of 440.33 g/mol. Its IUPAC name is 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91742783
Molecular FormulaC17H20F8O4
Molecular Weight440.33 g/mol
Exact Mass440.12
IUPAC Name5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESO=C(CCCC(=O)OC1CC2CCC1C2)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H20F8O4/c18-14(19)16(22,23)17(24,25)15(20,21)8-28-12(26)2-1-3-13(27)29-11-7-9-4-5-10(11)6-9/h9-11,14H,1-8H2
InChIKeyRMBBOBVGHARMDC-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, 2-norbornyl 1,1,1-trifluoroprop-2-yl ester
CID 91734298
Glutaric acid, 2-norbornyl 2,2,3,3-tetrafluoropropyl ester
CID 91736465
exo-Norborneol, heptafluorobutyrate
CID 565355
exo-Norborneol, pentafluoropropionate
CID 91694330
(1,3,3,4,5,5,6,6,7,7-Decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 58481007
(1,3,4,5,5,6,6,7,7-Nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 59360571
1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2,4,4-tetrafluoropentanedioate
CID 67476835
5-(2-Bicyclo[2.2.1]heptanyloxy)-3,3-difluoro-5-oxopentanoic acid
CID 67476839
5-(2-Bicyclo[2.2.1]heptanyloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid
CID 67476886
1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 89953012
5-(2-Bicyclo[2.2.1]heptanyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
CID 89953071
5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 90823050

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91742783) is 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is O=C(CCCC(=O)OC1CC2CCC1C2)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is RMBBOBVGHARMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F8O4/c18-14(19)16(22,23)17(24,25)15(20,21)8-28-12(26)2-1-3-13(27)29-11-7-9-4-5-10(11)6-9/h9-11,14H,1-8H2.
What are the key properties of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 440.33 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91742783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).