4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid

C13H15FO3 — CID 11379410

IUPAC4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid
SMILESCc1ccc(F)cc1C(C)(C)CC(=O)C(=O)O
InChIInChI=1S/C13H15FO3/c1-8-4-5-9(14)6-10(8)13(2,3)7-11(15)12(16)17/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyJNANSXYFIASNKP-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.46
Rot. Bonds4

About 4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid

4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid (PubChem CID 11379410) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid
PubChem CID11379410
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid
SMILESCc1ccc(F)cc1C(C)(C)CC(=O)C(=O)O
InChIInChI=1S/C13H15FO3/c1-8-4-5-9(14)6-10(8)13(2,3)7-11(15)12(16)17/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyJNANSXYFIASNKP-UHFFFAOYSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
CID 58509551
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2,4-dimethylpentan-2-ol
CID 91089694
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
N-tert-butyl-3-(5-fluoro-2-methylphenyl)-3-methylbutan-1-amine
CID 81022530
2-(1,1-difluoroethyl)-4-fluoro-1-methylbenzene
CID 143135341
4-(5-tert-butyl-2-methylphenyl)-4-methylpentan-2-one
CID 82086313
methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate
CID 58509553
3-(3-bromo-5-fluoro-2-methylphenyl)-3-methylbutanoic acid
CID 117466909
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid
CID 84628087
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
CID 105372510
4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid
CID 66089778

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid?
The IUPAC name of 4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid (CID 11379410) is 4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid.
What is the SMILES notation for 4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid?
The canonical SMILES for 4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid is Cc1ccc(F)cc1C(C)(C)CC(=O)C(=O)O.
What is the InChIKey of 4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid?
The InChIKey is JNANSXYFIASNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-8-4-5-9(14)6-10(8)13(2,3)7-11(15)12(16)17/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid?
4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid is sourced from PubChem (CID 11379410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).