9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid

C22H36F2O5 — CID 18426923

IUPAC9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid
SMILESCCCCC(F)(F)C(=O)CCC1C(O)CC(=O)C1CCCCCCCCC(=O)O
InChIInChI=1S/C22H36F2O5/c1-2-3-14-22(23,24)20(27)13-12-17-16(18(25)15-19(17)26)10-8-6-4-5-7-9-11-21(28)29/h16-17,19,26H,2-15H2,1H3,(H,28,29)
InChIKeyUNQFTWMHVLGUIX-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.93
Rot. Bonds16

About 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid

9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid (PubChem CID 18426923) has the molecular formula C22H36F2O5 and a molecular weight of 418.52 g/mol. Its IUPAC name is 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid.

Molecular Properties

Compound Name9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid
PubChem CID18426923
Molecular FormulaC22H36F2O5
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid
SMILESCCCCC(F)(F)C(=O)CCC1C(O)CC(=O)C1CCCCCCCCC(=O)O
InChIInChI=1S/C22H36F2O5/c1-2-3-14-22(23,24)20(27)13-12-17-16(18(25)15-19(17)26)10-8-6-4-5-7-9-11-21(28)29/h16-17,19,26H,2-15H2,1H3,(H,28,29)
InChIKeyUNQFTWMHVLGUIX-UHFFFAOYSA-N
XLogP4.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid?
The IUPAC name of 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid (CID 18426923) is 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid.
What is the SMILES notation for 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid?
The canonical SMILES for 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid is CCCCC(F)(F)C(=O)CCC1C(O)CC(=O)C1CCCCCCCCC(=O)O.
What is the InChIKey of 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid?
The InChIKey is UNQFTWMHVLGUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2O5/c1-2-3-14-22(23,24)20(27)13-12-17-16(18(25)15-19(17)26)10-8-6-4-5-7-9-11-21(28)29/h16-17,19,26H,2-15H2,1H3,(H,28,29).
What are the key properties of 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid?
9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid has a molecular weight of 418.52 g/mol, XLogP of 4.93, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid is sourced from PubChem (CID 18426923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).