7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid

C25H40F2O6 — CID 76835453

IUPAC7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CCC1C(OC2CCCCO2)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C25H40F2O6/c1-2-3-15-25(26,27)22(29)14-13-19-18(10-6-4-5-7-11-23(30)31)20(28)17-21(19)33-24-12-8-9-16-32-24/h18-19,21,24H,2-17H2,1H3,(H,30,31)
InChIKeyKPXLSWFJVXGWOV-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.70
Rot. Bonds16

About 7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid

7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid (PubChem CID 76835453) has the molecular formula C25H40F2O6 and a molecular weight of 474.59 g/mol. Its IUPAC name is 7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
PubChem CID76835453
Molecular FormulaC25H40F2O6
Molecular Weight474.59 g/mol
Exact Mass474.28
IUPAC Name7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CCC1C(OC2CCCCO2)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C25H40F2O6/c1-2-3-15-25(26,27)22(29)14-13-19-18(10-6-4-5-7-11-23(30)31)20(28)17-21(19)33-24-12-8-9-16-32-24/h18-19,21,24H,2-17H2,1H3,(H,30,31)
InChIKeyKPXLSWFJVXGWOV-UHFFFAOYSA-N
XLogP5.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid (CID 76835453) is 7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid is CCCCC(F)(F)C(=O)CCC1C(OC2CCCCO2)CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is KPXLSWFJVXGWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F2O6/c1-2-3-15-25(26,27)22(29)14-13-19-18(10-6-4-5-7-11-23(30)31)20(28)17-21(19)33-24-12-8-9-16-32-24/h18-19,21,24H,2-17H2,1H3,(H,30,31).
What are the key properties of 7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 474.59 g/mol, XLogP of 5.70, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 76835453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).