2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid

C15H21F3O4 — CID 19836030

IUPAC2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CCC(=O)CCCCC(F)(F)F)=CCC1O
InChIInChI=1S/C15H21F3O4/c16-15(17,18)8-2-1-3-11(19)6-4-10-5-7-13(20)12(10)9-14(21)22/h5,12-13,20H,1-4,6-9H2,(H,21,22)
InChIKeyLHDIMZQICZCCTA-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.24
Rot. Bonds9

About 2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid

2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid (PubChem CID 19836030) has the molecular formula C15H21F3O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid
PubChem CID19836030
Molecular FormulaC15H21F3O4
Molecular Weight322.32 g/mol
Exact Mass322.14
IUPAC Name2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid
SMILESO=C(O)CC1C(CCC(=O)CCCCC(F)(F)F)=CCC1O
InChIInChI=1S/C15H21F3O4/c16-15(17,18)8-2-1-3-11(19)6-4-10-5-7-13(20)12(10)9-14(21)22/h5,12-13,20H,1-4,6-9H2,(H,21,22)
InChIKeyLHDIMZQICZCCTA-UHFFFAOYSA-N
XLogP3.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.24
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-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid
CID 18395419
7-[(4R,5R)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid
CID 18395428
7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18637017
2-[5-Hydroxy-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]acetic acid
CID 19835851
2-[2-[3-[Tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836107
2-hydroxy-7-[(1R)-5-oxo-2-(8,8,8-trifluorooctyl)cyclopent-2-en-1-yl]hept-5-enoic acid
CID 56999753
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid
CID 57022843
7-[(4R,5R)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(trifluoromethyl)cyclopenten-1-yl]heptanoic acid
CID 57031889
7-[(1R,2Z)-2-(4,4-difluoro-3-oxooctylidene)-5-oxocyclopentyl]heptanoic acid
CID 66827028
7-[(1R,2Z)-2-(4,4-difluoro-3-hydroxyoctylidene)-5-oxocyclopentyl]heptanoic acid
CID 68029745
(Z)-7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hept-5-enoic acid
CID 70389932
3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid
CID 88894929

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid (CID 19836030) is 2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid is O=C(O)CC1C(CCC(=O)CCCCC(F)(F)F)=CCC1O.
What is the InChIKey of 2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid?
The InChIKey is LHDIMZQICZCCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O4/c16-15(17,18)8-2-1-3-11(19)6-4-10-5-7-13(20)12(10)9-14(21)22/h5,12-13,20H,1-4,6-9H2,(H,21,22).
What are the key properties of 2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid?
2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid has a molecular weight of 322.32 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19836030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).