ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate

C25H43FO4 — CID 88728268

IUPACethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCC(C)(C)CC(O)C=C[C@H]1CCC(=O)[C@@]1(C)CCCCCC(F)C(=O)OCC
InChIInChI=1S/C25H43FO4/c1-6-16-24(3,4)18-20(27)14-12-19-13-15-22(28)25(19,5)17-10-8-9-11-21(26)23(29)30-7-2/h12,14,19-21,27H,6-11,13,15-18H2,1-5H3/t19-,20?,21?,25-/m0/s1
InChIKeyJHVNPXRSSQHFKY-YPSOBGEZSA-N
MW426.61 g/mol
LogP5.96
Rot. Bonds14

About ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate

ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate (PubChem CID 88728268) has the molecular formula C25H43FO4 and a molecular weight of 426.61 g/mol. Its IUPAC name is ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate
PubChem CID88728268
Molecular FormulaC25H43FO4
Molecular Weight426.61 g/mol
Exact Mass426.31
IUPAC Nameethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCC(C)(C)CC(O)C=C[C@H]1CCC(=O)[C@@]1(C)CCCCCC(F)C(=O)OCC
InChIInChI=1S/C25H43FO4/c1-6-16-24(3,4)18-20(27)14-12-19-13-15-22(28)25(19,5)17-10-8-9-11-21(26)23(29)30-7-2/h12,14,19-21,27H,6-11,13,15-18H2,1-5H3/t19-,20?,21?,25-/m0/s1
InChIKeyJHVNPXRSSQHFKY-YPSOBGEZSA-N
XLogP5.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-7-[(1R,2R)-1-methyl-2-(3-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 54382796
cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
CID 70628219
cis-ethyl (1R,2R)-1-(7-ethoxy-2-methyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
CID 70628704
ethyl (2R)-2-fluoroheptanoate
CID 102068873
ethyl 2-fluoro-7-[(1R,2S)-2-(4-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 54244961
[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate
CID 56616838
diethyl 2-methyl-2-[1-(2-oxocyclopentyl)but-3-en-2-yl]propanedioate
CID 10267396
2,3-dimethyl-2-octylcyclohexan-1-one
CID 66609524
(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 167022236
ethyl 7-[(1R,2S)-2-(5,5-dimethyloctyl)-5-oxocyclopentyl]-2-methyl-3-oxoheptanoate
CID 54460201
ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-5-methylheptanoate
CID 22770546
2-fluorododecanoyl 2-fluorododecaneperoxoate
CID 175410514

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate (CID 88728268) is ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate is CCCC(C)(C)CC(O)C=C[C@H]1CCC(=O)[C@@]1(C)CCCCCC(F)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate?
The InChIKey is JHVNPXRSSQHFKY-YPSOBGEZSA-N. The full InChI is InChI=1S/C25H43FO4/c1-6-16-24(3,4)18-20(27)14-12-19-13-15-22(28)25(19,5)17-10-8-9-11-21(26)23(29)30-7-2/h12,14,19-21,27H,6-11,13,15-18H2,1-5H3/t19-,20?,21?,25-/m0/s1.
What are the key properties of ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate?
ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate has a molecular weight of 426.61 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-7-[(1S,2R)-2-(3-hydroxy-5,5-dimethyloct-1-enyl)-1-methyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 88728268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).