2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C20H27F3O4 — CID 57132515

IUPAC2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESO=C(O)C(O)C=C=CCC[C@H]1C(=O)CC=C1CCCCCCCC(F)(F)F
InChIInChI=1S/C20H27F3O4/c21-20(22,23)14-8-3-1-2-5-9-15-12-13-17(24)16(15)10-6-4-7-11-18(25)19(26)27/h4,11-12,16,18,25H,1-3,5-6,8-10,13-14H2,(H,26,27)/t7?,16-,18?/m1/s1
InChIKeyIYQPOOQLONIDIQ-IXKPDNBKSA-N
MW388.43 g/mol
LogP4.73
Rot. Bonds12

About 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid

2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 57132515) has the molecular formula C20H27F3O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID57132515
Molecular FormulaC20H27F3O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESO=C(O)C(O)C=C=CCC[C@H]1C(=O)CC=C1CCCCCCCC(F)(F)F
InChIInChI=1S/C20H27F3O4/c21-20(22,23)14-8-3-1-2-5-9-15-12-13-17(24)16(15)10-6-4-7-11-18(25)19(26)27/h4,11-12,16,18,25H,1-3,5-6,8-10,13-14H2,(H,26,27)/t7?,16-,18?/m1/s1
InChIKeyIYQPOOQLONIDIQ-IXKPDNBKSA-N
XLogP4.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18637017
2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid
CID 56999753
2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 57178592
7-[(1S)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid
CID 54112092
7-[(1R)-5-formyl-2-octylcyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid
CID 54112093
2-hydroxy-7-[(1R)-2-(4-methyloctyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 57106009
2-hydroxy-7-[(1R)-2-(4-methylnonyl)-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 57112691
2-hydroxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 57159358
7-[(1R)-2-dodecyl-5-oxocyclopent-2-en-1-yl]-2-hydroxyhepta-3,4-dienoic acid
CID 57221995

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 57132515) is 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid is O=C(O)C(O)C=C=CCC[C@H]1C(=O)CC=C1CCCCCCCC(F)(F)F.
What is the InChIKey of 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is IYQPOOQLONIDIQ-IXKPDNBKSA-N. The full InChI is InChI=1S/C20H27F3O4/c21-20(22,23)14-8-3-1-2-5-9-15-12-13-17(24)16(15)10-6-4-7-11-18(25)19(26)27/h4,11-12,16,18,25H,1-3,5-6,8-10,13-14H2,(H,26,27)/t7?,16-,18?/m1/s1.
What are the key properties of 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 388.43 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 57132515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).