7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid

C26H46F2O5Si — CID 77463141

IUPAC7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C26H46F2O5Si/c1-7-8-17-26(27,28)23(30)16-15-20-19(13-11-9-10-12-14-24(31)32)21(29)18-22(20)33-34(5,6)25(2,3)4/h19-20,22H,7-18H2,1-6H3,(H,31,32)
InChIKeyJZDGNZPVNPADQE-UHFFFAOYSA-N
MW504.73 g/mol
LogP7.18
Rot. Bonds16

About 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid

7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 77463141) has the molecular formula C26H46F2O5Si and a molecular weight of 504.73 g/mol. Its IUPAC name is 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID77463141
Molecular FormulaC26H46F2O5Si
Molecular Weight504.73 g/mol
Exact Mass504.31
IUPAC Name7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C26H46F2O5Si/c1-7-8-17-26(27,28)23(30)16-15-20-19(13-11-9-10-12-14-24(31)32)21(29)18-22(20)33-34(5,6)25(2,3)4/h19-20,22H,7-18H2,1-6H3,(H,31,32)
InChIKeyJZDGNZPVNPADQE-UHFFFAOYSA-N
XLogP7.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.73
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-((1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 9800568
7-[2-(4,4-Difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 73125101
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 9844153
7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 9844924
7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 9865199
9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid
CID 9909940
propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]nonanoate
CID 9913398
7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 9953066
methyl 7-{(1R)-(2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocylopentyl}heptanoate
CID 15200565
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
CID 15224617
9-[2-(4,4-Difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]nonanoic acid
CID 18426923
7-[2-(4,4-Difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18930485

Frequently Asked Questions

What is the IUPAC name of 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid (CID 77463141) is 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid is CCCCC(F)(F)C(=O)CCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is JZDGNZPVNPADQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46F2O5Si/c1-7-8-17-26(27,28)23(30)16-15-20-19(13-11-9-10-12-14-24(31)32)21(29)18-22(20)33-34(5,6)25(2,3)4/h19-20,22H,7-18H2,1-6H3,(H,31,32).
What are the key properties of 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid?
7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 504.73 g/mol, XLogP of 7.18, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 77463141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).