1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate

C16H9F13O4 — CID 91742849

IUPAC1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H9F13O4/c17-7-8(18)10(20)12(11(21)9(7)19)33-6(31)3-1-2-5(30)32-4-14(24,25)16(28,29)15(26,27)13(22)23/h13H,1-4H2
InChIKeyLMYSMQVKPSDHMA-UHFFFAOYSA-N
MW512.22 g/mol
LogP5.17
Rot. Bonds10

About 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate

1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate (PubChem CID 91742849) has the molecular formula C16H9F13O4 and a molecular weight of 512.22 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate
PubChem CID91742849
Molecular FormulaC16H9F13O4
Molecular Weight512.22 g/mol
Exact Mass512.03
IUPAC Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H9F13O4/c17-7-8(18)10(20)12(11(21)9(7)19)33-6(31)3-1-2-5(30)32-4-14(24,25)16(28,29)15(26,27)13(22)23/h13H,1-4H2
InChIKeyLMYSMQVKPSDHMA-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.22
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 91727709
2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
CID 91740328
4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742217
1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91697834
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
1-O-(2-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742871
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742275

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate (CID 91742849) is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate is O=C(CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate?
The InChIKey is LMYSMQVKPSDHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F13O4/c17-7-8(18)10(20)12(11(21)9(7)19)33-6(31)3-1-2-5(30)32-4-14(24,25)16(28,29)15(26,27)13(22)23/h13H,1-4H2.
What are the key properties of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate?
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate has a molecular weight of 512.22 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate is sourced from PubChem (CID 91742849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).