bis(2,3,4,5,6-pentafluorophenyl) decanedioate

C22H16F10O4 — CID 87120141

IUPACbis(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESO=C(CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H16F10O4/c23-11-13(25)17(29)21(18(30)14(11)26)35-9(33)7-5-3-1-2-4-6-8-10(34)36-22-19(31)15(27)12(24)16(28)20(22)32/h1-8H2
InChIKeyDGAJTTIRRZZDGA-UHFFFAOYSA-N
MW534.35 g/mol
LogP6.71
Rot. Bonds11

About bis(2,3,4,5,6-pentafluorophenyl) decanedioate

bis(2,3,4,5,6-pentafluorophenyl) decanedioate (PubChem CID 87120141) has the molecular formula C22H16F10O4 and a molecular weight of 534.35 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) decanedioate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) decanedioate
PubChem CID87120141
Molecular FormulaC22H16F10O4
Molecular Weight534.35 g/mol
Exact Mass534.09
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESO=C(CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H16F10O4/c23-11-13(25)17(29)21(18(30)14(11)26)35-9(33)7-5-3-1-2-4-6-8-10(34)36-22-19(31)15(27)12(24)16(28)20(22)32/h1-8H2
InChIKeyDGAJTTIRRZZDGA-UHFFFAOYSA-N
XLogP6.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.35
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) decanedioate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) decanedioate (CID 87120141) is bis(2,3,4,5,6-pentafluorophenyl) decanedioate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) decanedioate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) decanedioate is O=C(CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl) decanedioate?
The InChIKey is DGAJTTIRRZZDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F10O4/c23-11-13(25)17(29)21(18(30)14(11)26)35-9(33)7-5-3-1-2-4-6-8-10(34)36-22-19(31)15(27)12(24)16(28)20(22)32/h1-8H2.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) decanedioate?
bis(2,3,4,5,6-pentafluorophenyl) decanedioate has a molecular weight of 534.35 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl) decanedioate is sourced from PubChem (CID 87120141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).