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

C22H39FO4 — CID 54244961

IUPACethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(O)CCC[C@H]1CCC(=O)[C@@H]1CCCCCC(F)C(=O)OCC
InChIInChI=1S/C22H39FO4/c1-3-5-11-18(24)12-9-10-17-15-16-21(25)19(17)13-7-6-8-14-20(23)22(26)27-4-2/h17-20,24H,3-16H2,1-2H3/t17-,18?,19+,20?/m0/s1
InChIKeyQSPIDUPNBIHMDI-LHQJTOJGSA-N
MW386.55 g/mol
LogP5.15
Rot. Bonds15

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

ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate (PubChem CID 54244961) has the molecular formula C22H39FO4 and a molecular weight of 386.55 g/mol. Its IUPAC name is ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
PubChem CID54244961
Molecular FormulaC22H39FO4
Molecular Weight386.55 g/mol
Exact Mass386.28
IUPAC Nameethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCC(O)CCC[C@H]1CCC(=O)[C@@H]1CCCCCC(F)C(=O)OCC
InChIInChI=1S/C22H39FO4/c1-3-5-11-18(24)12-9-10-17-15-16-21(25)19(17)13-7-6-8-14-20(23)22(26)27-4-2/h17-20,24H,3-16H2,1-2H3/t17-,18?,19+,20?/m0/s1
InChIKeyQSPIDUPNBIHMDI-LHQJTOJGSA-N
XLogP5.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
CID 54373050
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796890
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
ethyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 86732938
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
trans-(2R,3S)-3-[(4R)-4-methyloctyl]-2-(5,6,8-trihydroxy-7-oxooct-5-enyl)cyclopentan-1-one
CID 69463201
ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate
CID 54460201

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate (CID 54244961) is ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate is CCCCC(O)CCC[C@H]1CCC(=O)[C@@H]1CCCCCC(F)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is QSPIDUPNBIHMDI-LHQJTOJGSA-N. The full InChI is InChI=1S/C22H39FO4/c1-3-5-11-18(24)12-9-10-17-15-16-21(25)19(17)13-7-6-8-14-20(23)22(26)27-4-2/h17-20,24H,3-16H2,1-2H3/t17-,18?,19+,20?/m0/s1.
What are the key properties of ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 386.55 g/mol, XLogP of 5.15, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 54244961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).