5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid

C13H15F3O3 — CID 174994151

IUPAC5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCc1c(O)ccc(CCCCC(=O)O)c1C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-8-10(17)7-6-9(12(8)13(14,15)16)4-2-3-5-11(18)19/h6-7,17H,2-5H2,1H3,(H,18,19)
InChIKeyFULOZHBUWJUHFQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.52
Rot. Bonds5

About 5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid

5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 174994151) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID174994151
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCc1c(O)ccc(CCCCC(=O)O)c1C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-8-10(17)7-6-9(12(8)13(14,15)16)4-2-3-5-11(18)19/h6-7,17H,2-5H2,1H3,(H,18,19)
InChIKeyFULOZHBUWJUHFQ-UHFFFAOYSA-N
XLogP3.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Hydroxyphenyl)propionic acid
CID 10394
3-(3'-Hydroxyphenyl)propionic acid
CID 91
3-(3',5'-Di-tert-butyl-4'-hydroxyphenyl)propionic acid
CID 88389
Methyl di-t-butyl hydroxyhydrocinnamate
CID 62603
2-(4-Hydroxyphenyl)propionic acid
CID 102526
O-Desmethylnaproxen
CID 13393711
Ro 12-7310
CID 6438583
3-Hydroxy-2-methylbenzoic Acid
CID 252023
2,3,4-Trimethylphenol
CID 68237
Desmethylnaproxen
CID 162920
3-(2-Hydroxy-1-naphthyl)propanoic acid
CID 9149737
alpha-Ethyl-4-hydroxybenzeneacetic acid
CID 34656

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid (CID 174994151) is 5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid is Cc1c(O)ccc(CCCCC(=O)O)c1C(F)(F)F.
What is the InChIKey of 5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is FULOZHBUWJUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-8-10(17)7-6-9(12(8)13(14,15)16)4-2-3-5-11(18)19/h6-7,17H,2-5H2,1H3,(H,18,19).
What are the key properties of 5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid?
5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 276.25 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 174994151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).