(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate

C15H15F5O3 — CID 157482540

IUPAC(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
SMILESCC(=O)CCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O3/c1-8(21)6-4-2-3-5-7-9(22)23-15-13(19)11(17)10(16)12(18)14(15)20/h2-7H2,1H3
InChIKeyFHHAOECWWYFYLT-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.22
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) 8-oxononanoate

(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate (PubChem CID 157482540) has the molecular formula C15H15F5O3 and a molecular weight of 338.27 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 8-oxononanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
PubChem CID157482540
Molecular FormulaC15H15F5O3
Molecular Weight338.27 g/mol
Exact Mass338.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
SMILESCC(=O)CCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O3/c1-8(21)6-4-2-3-5-7-9(22)23-15-13(19)11(17)10(16)12(18)14(15)20/h2-7H2,1H3
InChIKeyFHHAOECWWYFYLT-UHFFFAOYSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2,3,4,5,6-pentafluorophenyl) 8-oxononanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 8-oxononanoate (CID 157482540) is (2,3,4,5,6-pentafluorophenyl) 8-oxononanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 8-oxononanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 8-oxononanoate is CC(=O)CCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 8-oxononanoate?
The InChIKey is FHHAOECWWYFYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O3/c1-8(21)6-4-2-3-5-7-9(22)23-15-13(19)11(17)10(16)12(18)14(15)20/h2-7H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 8-oxononanoate?
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate has a molecular weight of 338.27 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 8-oxononanoate is sourced from PubChem (CID 157482540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).