hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate

C26H46F2O4 — CID 22796891

IUPAChexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCCOC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1CC[C@H](O)C(F)(F)CCCC
InChIInChI=1S/C26H46F2O4/c1-3-5-7-12-20-32-25(31)14-11-9-8-10-13-22-21(15-17-23(22)29)16-18-24(30)26(27,28)19-6-4-2/h21-22,24,30H,3-20H2,1-2H3/t21-,22-,24+/m1/s1
InChIKeyMMFFSHNXTRZSPG-AKFKNWHVSA-N
MW460.65 g/mol
LogP7.01
Rot. Bonds19

About hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate

hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate (PubChem CID 22796891) has the molecular formula C26H46F2O4 and a molecular weight of 460.65 g/mol. Its IUPAC name is hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namehexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
PubChem CID22796891
Molecular FormulaC26H46F2O4
Molecular Weight460.65 g/mol
Exact Mass460.34
IUPAC Namehexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCCOC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1CC[C@H](O)C(F)(F)CCCC
InChIInChI=1S/C26H46F2O4/c1-3-5-7-12-20-32-25(31)14-11-9-8-10-13-22-21(15-17-23(22)29)16-18-24(30)26(27,28)19-6-4-2/h21-22,24,30H,3-20H2,1-2H3/t21-,22-,24+/m1/s1
InChIKeyMMFFSHNXTRZSPG-AKFKNWHVSA-N
XLogP7.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate with MolForge

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Related Compounds

butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796890
butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 18594645
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 86732938
propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 11995733
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 122493459
CID 58749586
CID 58749586
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029

Frequently Asked Questions

What is the IUPAC name of hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate (CID 22796891) is hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate is CCCCCCOC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1CC[C@H](O)C(F)(F)CCCC.
What is the InChIKey of hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is MMFFSHNXTRZSPG-AKFKNWHVSA-N. The full InChI is InChI=1S/C26H46F2O4/c1-3-5-7-12-20-32-25(31)14-11-9-8-10-13-22-21(15-17-23(22)29)16-18-24(30)26(27,28)19-6-4-2/h21-22,24,30H,3-20H2,1-2H3/t21-,22-,24+/m1/s1.
What are the key properties of hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate?
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 460.65 g/mol, XLogP of 7.01, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22796891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).