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

C14H10F16O4 — CID 22373366

IUPACbis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=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/C14H10F16O4/c15-7(16)11(23,24)13(27,28)9(19,20)3-33-5(31)1-2-6(32)34-4-10(21,22)14(29,30)12(25,26)8(17)18/h7-8H,1-4H2
InChIKeyBMUSAZHBEYJSHP-UHFFFAOYSA-N
MW546.20 g/mol
LogP5.20
Rot. Bonds13

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

bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 22373366) has the molecular formula C14H10F16O4 and a molecular weight of 546.20 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID22373366
Molecular FormulaC14H10F16O4
Molecular Weight546.20 g/mol
Exact Mass546.03
IUPAC Namebis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=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/C14H10F16O4/c15-7(16)11(23,24)13(27,28)9(19,20)3-33-5(31)1-2-6(32)34-4-10(21,22)14(29,30)12(25,26)8(17)18/h7-8H,1-4H2
InChIKeyBMUSAZHBEYJSHP-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.20
LogP ≤ 55.20
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

4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
CID 91740328
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 91727709
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pentan-2-yl butanedioate
CID 91742261
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742275
4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742217
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate
CID 91742849
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 134871742

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 22373366) is bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is O=C(CCC(=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) butanedioate?
The InChIKey is BMUSAZHBEYJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F16O4/c15-7(16)11(23,24)13(27,28)9(19,20)3-33-5(31)1-2-6(32)34-4-10(21,22)14(29,30)12(25,26)8(17)18/h7-8H,1-4H2.
What are the key properties of bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 546.20 g/mol, XLogP of 5.20, 13 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) butanedioate is sourced from PubChem (CID 22373366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).