ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate

C22H35FO4 — CID 54059130

About ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate

ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate (PubChem CID 54059130) has the molecular formula C22H35FO4 and a molecular weight of 382.52 g/mol. Its IUPAC name is ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

• Compound Name: ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate
• PubChem CID: 54059130
• Molecular Formula: C22H35FO4
• Molecular Weight: 382.52 g/mol
• Exact Mass: 382.25
• IUPAC Name: ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate
• SMILES: CCC=CCCC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(F)C(=O)OCC
• InChI: InChI=1S/C22H35FO4/c1-3-5-6-7-8-10-13-18-15-16-20(24)19(18)14-11-9-12-17-22(23,26)21(25)27-4-2/h5-6,10,13,18-19,26H,3-4,7-9,11-12,14-17H2,1-2H3/t18-,19+,22?/m0/s1
• InChIKey: LYJYWEKHCTZMDP-ZKTCVHQMSA-N
• XLogP: 5.06
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate?

The IUPAC name of ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate (CID 54059130) is ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate.

What is the SMILES notation for ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate?

The canonical SMILES for ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate is CCC=CCCC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(O)(F)C(=O)OCC.

What is the InChIKey of ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate?

The InChIKey is LYJYWEKHCTZMDP-ZKTCVHQMSA-N. The full InChI is InChI=1S/C22H35FO4/c1-3-5-6-7-8-10-13-18-15-16-20(24)19(18)14-11-9-12-17-22(23,26)21(25)27-4-2/h5-6,10,13,18-19,26H,3-4,7-9,11-12,14-17H2,1-2H3/t18-,19+,22?/m0/s1.

What are the key properties of ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate?

ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate has a molecular weight of 382.52 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 54059130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).