7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C22H24F6O4 — CID 90914927

IUPAC7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CC(O)C1C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6O4/c23-21(24,25)14-9-13(10-15(11-14)22(26,27)28)7-8-17-16(18(29)12-19(17)30)5-3-1-2-4-6-20(31)32/h7-11,16-17,19,30H,1-6,12H2,(H,31,32)
InChIKeyCOIXTPBPWSEAFD-UHFFFAOYSA-N
MW466.42 g/mol
LogP5.73
Rot. Bonds9

About 7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 90914927) has the molecular formula C22H24F6O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is 7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID90914927
Molecular FormulaC22H24F6O4
Molecular Weight466.42 g/mol
Exact Mass466.16
IUPAC Name7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CC(O)C1C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6O4/c23-21(24,25)14-9-13(10-15(11-14)22(26,27)28)7-8-17-16(18(29)12-19(17)30)5-3-1-2-4-6-20(31)32/h7-11,16-17,19,30H,1-6,12H2,(H,31,32)
InChIKeyCOIXTPBPWSEAFD-UHFFFAOYSA-N
XLogP5.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18623891
7-[3-hydroxy-5-oxo-2-(2-phenylethenyl)cyclopentyl]heptanoic acid
CID 70006233
7-[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 70006777
7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18594734
7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
CID 70006918
7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 70005947
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 90914927) is 7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(=O)CC(O)C1C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is COIXTPBPWSEAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6O4/c23-21(24,25)14-9-13(10-15(11-14)22(26,27)28)7-8-17-16(18(29)12-19(17)30)5-3-1-2-4-6-20(31)32/h7-11,16-17,19,30H,1-6,12H2,(H,31,32).
What are the key properties of 7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 466.42 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 90914927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).