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

C21H34F2O4 — CID 154008029

IUPAC7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C21H34F2O4/c1-2-3-8-15-21(22,23)19(25)14-12-16-11-13-18(24)17(16)9-6-4-5-7-10-20(26)27/h16-17H,2-15H2,1H3,(H,26,27)/t16-,17?/m1/s1
InChIKeySVIKAFWKCKRCLC-TZHYSIJRSA-N
MW388.50 g/mol
LogP5.57
Rot. Bonds15

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

7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 154008029) has the molecular formula C21H34F2O4 and a molecular weight of 388.50 g/mol. Its IUPAC name is 7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID154008029
Molecular FormulaC21H34F2O4
Molecular Weight388.50 g/mol
Exact Mass388.24
IUPAC Name7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C21H34F2O4/c1-2-3-8-15-21(22,23)19(25)14-12-16-11-13-18(24)17(16)9-6-4-5-7-10-20(26)27/h16-17H,2-15H2,1H3,(H,26,27)/t16-,17?/m1/s1
InChIKeySVIKAFWKCKRCLC-TZHYSIJRSA-N
XLogP5.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.57
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-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
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-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid (CID 154008029) is 7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid is CCCCCC(F)(F)C(=O)CC[C@H]1CCC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is SVIKAFWKCKRCLC-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H34F2O4/c1-2-3-8-15-21(22,23)19(25)14-12-16-11-13-18(24)17(16)9-6-4-5-7-10-20(26)27/h16-17H,2-15H2,1H3,(H,26,27)/t16-,17?/m1/s1.
What are the key properties of 7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid?
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 388.50 g/mol, XLogP of 5.57, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 154008029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).