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

CID 997
CID 997
CID 20724
CID 20724
CID 13890
CID 13890
CID 16046
CID 16046
CID 21880
CID 21880
CID 27877
CID 27877
CID 30938
CID 30938
CID 69732
CID 69732
CID 9978
CID 9978
CID 13234
CID 13234
CID 21882
CID 21882
CID 29759
CID 29759

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).