bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate

C13H8F16O4 — CID 87403297

IUPACbis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
SMILESO=C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H8F16O4/c14-6(15)10(22,23)12(26,27)8(18,19)2-32-4(30)1-5(31)33-3-9(20,21)13(28,29)11(24,25)7(16)17/h6-7H,1-3H2
InChIKeyDHLQIUYEPAFTHY-UHFFFAOYSA-N
MW532.17 g/mol
LogP4.80
Rot. Bonds12

About bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate

bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate (PubChem CID 87403297) has the molecular formula C13H8F16O4 and a molecular weight of 532.17 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
PubChem CID87403297
Molecular FormulaC13H8F16O4
Molecular Weight532.17 g/mol
Exact Mass532.02
IUPAC Namebis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
SMILESO=C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H8F16O4/c14-6(15)10(22,23)12(26,27)8(18,19)2-32-4(30)1-5(31)33-3-9(20,21)13(28,29)11(24,25)7(16)17/h6-7H,1-3H2
InChIKeyDHLQIUYEPAFTHY-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.17
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The IUPAC name of bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate (CID 87403297) is bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate.
What is the SMILES notation for bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The canonical SMILES for bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate is O=C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The InChIKey is DHLQIUYEPAFTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F16O4/c14-6(15)10(22,23)12(26,27)8(18,19)2-32-4(30)1-5(31)33-3-9(20,21)13(28,29)11(24,25)7(16)17/h6-7H,1-3H2.
What are the key properties of bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate has a molecular weight of 532.17 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate is sourced from PubChem (CID 87403297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).