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

C24H43FO4 — CID 22796890

IUPACbutyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCOC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1CC[C@H](O)C(F)CCCC
InChIInChI=1S/C24H43FO4/c1-3-5-12-21(25)23(27)17-15-19-14-16-22(26)20(19)11-9-7-8-10-13-24(28)29-18-6-4-2/h19-21,23,27H,3-18H2,1-2H3/t19-,20-,21?,23+/m1/s1
InChIKeySZAHYIFAFCVLLF-WOZJNHHRSA-N
MW414.60 g/mol
LogP5.93
Rot. Bonds17

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

butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate (PubChem CID 22796890) has the molecular formula C24H43FO4 and a molecular weight of 414.60 g/mol. Its IUPAC name is butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
PubChem CID22796890
Molecular FormulaC24H43FO4
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC Namebutyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCOC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1CC[C@H](O)C(F)CCCC
InChIInChI=1S/C24H43FO4/c1-3-5-12-21(25)23(27)17-15-19-14-16-22(26)20(19)11-9-7-8-10-13-24(28)29-18-6-4-2/h19-21,23,27H,3-18H2,1-2H3/t19-,20-,21?,23+/m1/s1
InChIKeySZAHYIFAFCVLLF-WOZJNHHRSA-N
XLogP5.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 18594645
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 54244961
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
7-[(1R,2S)-2-(3-aminohexyl)-5-oxocyclopentyl]heptanoic acid
CID 18594826
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
propan-2-yl 7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 11995733
methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 70635296
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634

Frequently Asked Questions

What is the IUPAC name of butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate (CID 22796890) is butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate is CCCCOC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1CC[C@H](O)C(F)CCCC.
What is the InChIKey of butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is SZAHYIFAFCVLLF-WOZJNHHRSA-N. The full InChI is InChI=1S/C24H43FO4/c1-3-5-12-21(25)23(27)17-15-19-14-16-22(26)20(19)11-9-7-8-10-13-24(28)29-18-6-4-2/h19-21,23,27H,3-18H2,1-2H3/t19-,20-,21?,23+/m1/s1.
What are the key properties of butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate?
butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 414.60 g/mol, XLogP of 5.93, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22796890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).