7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid

C22H36F2O4 — CID 11996442

IUPAC7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H36F2O4/c1-2-3-4-9-16-22(23,24)20(26)15-13-17-12-14-19(25)18(17)10-7-5-6-8-11-21(27)28/h17-18H,2-16H2,1H3,(H,27,28)/t17-,18-/m1/s1
InChIKeyWYHKJCARZHTMRW-QZTJIDSGSA-N
MW402.52 g/mol
LogP5.96
Rot. Bonds16

About 7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 11996442) has the molecular formula C22H36F2O4 and a molecular weight of 402.52 g/mol. Its IUPAC name is 7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID11996442
Molecular FormulaC22H36F2O4
Molecular Weight402.52 g/mol
Exact Mass402.26
IUPAC Name7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H36F2O4/c1-2-3-4-9-16-22(23,24)20(26)15-13-17-12-14-19(25)18(17)10-7-5-6-8-11-21(27)28/h17-18H,2-16H2,1H3,(H,27,28)/t17-,18-/m1/s1
InChIKeyWYHKJCARZHTMRW-QZTJIDSGSA-N
XLogP5.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
CID 58749586
CID 58749586
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
7-[(1R)-2-(3-hydroxy-3-methyloctyl)-5-oxocyclopentyl]heptanoic acid
CID 10021050
propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 11995733
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
(3R)-3-(4,4-difluoro-3-oxooctyl)-2-methylcyclopentan-1-one
CID 129227984
7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
CID 18594826
7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 138525838
methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
CID 154086847
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid (CID 11996442) is 7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid is CCCCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is WYHKJCARZHTMRW-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H36F2O4/c1-2-3-4-9-16-22(23,24)20(26)15-13-17-12-14-19(25)18(17)10-7-5-6-8-11-21(27)28/h17-18H,2-16H2,1H3,(H,27,28)/t17-,18-/m1/s1.
What are the key properties of 7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 402.52 g/mol, XLogP of 5.96, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 11996442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).