7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C21H34F2O5 — CID 18930485

IUPAC7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCC(C)CC(F)(F)C(=O)CCC1C(O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C21H34F2O5/c1-3-14(2)13-21(22,23)19(26)11-10-16-15(17(24)12-18(16)25)8-6-4-5-7-9-20(27)28/h14-16,18,25H,3-13H2,1-2H3,(H,27,28)
InChIKeyHMVCPYRGXGTITP-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.40
Rot. Bonds14

About 7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 18930485) has the molecular formula C21H34F2O5 and a molecular weight of 404.49 g/mol. Its IUPAC name is 7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID18930485
Molecular FormulaC21H34F2O5
Molecular Weight404.49 g/mol
Exact Mass404.24
IUPAC Name7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCC(C)CC(F)(F)C(=O)CCC1C(O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C21H34F2O5/c1-3-14(2)13-21(22,23)19(26)11-10-16-15(17(24)12-18(16)25)8-6-4-5-7-9-20(27)28/h14-16,18,25H,3-13H2,1-2H3,(H,27,28)
InChIKeyHMVCPYRGXGTITP-UHFFFAOYSA-N
XLogP4.40
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dihydroprostaglandin E1
CID 161273
13,14-dihydro-15-keto-PGE1
CID 165284
11alpha-Hydroxy-9,15-dioxo-2,3,4,5-tetranorprostane-1,20-dioic acid
CID 161468
13,14-dihydro-15-keto-PGF1alpha
CID 16061100
6,15-diketo-13,14-dihydroprostaglandin F1alpha
CID 174013
7-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 10405773
7-[3-Hydroxy-2-(3-hydroxyoctyl)-5-oxocyclopentyl]heptanoic acid
CID 1428
7-((1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 9800568
7-[(1R,2S,3R)-3-hydroxy-2-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 15024622
(+/-) Methyl-11alpha,16-dihydroxy-16-methyl-9-oxoprostan-1-oate
CID 53675869
13,14-dihydro-15-keto-tetranor Prostaglandin D2
CID 44600450
13,14-dihydro-15-keto-tetranor Prostaglandin E2
CID 71684706

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 18930485) is 7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CCC(C)CC(F)(F)C(=O)CCC1C(O)CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is HMVCPYRGXGTITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O5/c1-3-14(2)13-21(22,23)19(26)11-10-16-15(17(24)12-18(16)25)8-6-4-5-7-9-20(27)28/h14-16,18,25H,3-13H2,1-2H3,(H,27,28).
What are the key properties of 7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 404.49 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,4-difluoro-6-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 18930485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).