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

C20H27F3O4 — CID 18637017

IUPAC7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESO=C(O)CC=C=CCC[C@H]1C(=O)CC=C1CCC(O)CCCCC(F)(F)F
InChIInChI=1S/C20H27F3O4/c21-20(22,23)14-6-5-7-16(24)12-10-15-11-13-18(25)17(15)8-3-1-2-4-9-19(26)27/h1,4,11,16-17,24H,3,5-10,12-14H2,(H,26,27)/t2?,16?,17-/m1/s1
InChIKeyZQPFGHKAHNNWMV-UJVGCSLSSA-N
MW388.43 g/mol
LogP4.73
Rot. Bonds12

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

7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18637017) has the molecular formula C20H27F3O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is 7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18637017
Molecular FormulaC20H27F3O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESO=C(O)CC=C=CCC[C@H]1C(=O)CC=C1CCC(O)CCCCC(F)(F)F
InChIInChI=1S/C20H27F3O4/c21-20(22,23)14-6-5-7-16(24)12-10-15-11-13-18(25)17(15)8-3-1-2-4-9-19(26)27/h1,4,11,16-17,24H,3,5-10,12-14H2,(H,26,27)/t2?,16?,17-/m1/s1
InChIKeyZQPFGHKAHNNWMV-UJVGCSLSSA-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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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18637017) is 7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid is O=C(O)CC=C=CCC[C@H]1C(=O)CC=C1CCC(O)CCCCC(F)(F)F.
What is the InChIKey of 7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is ZQPFGHKAHNNWMV-UJVGCSLSSA-N. The full InChI is InChI=1S/C20H27F3O4/c21-20(22,23)14-6-5-7-16(24)12-10-15-11-13-18(25)17(15)8-3-1-2-4-9-19(26)27/h1,4,11,16-17,24H,3,5-10,12-14H2,(H,26,27)/t2?,16?,17-/m1/s1.
What are the key properties of 7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)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 7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18637017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).