5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid

C14H17FO3 — CID 79736291

IUPAC5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(C(=O)CC(C)(C)CC(=O)O)ccc1F
InChIInChI=1S/C14H17FO3/c1-9-6-10(4-5-11(9)15)12(16)7-14(2,3)8-13(17)18/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeySGRVMXZFUFHIMV-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.21
Rot. Bonds5

About 5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid

5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 79736291) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID79736291
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(C(=O)CC(C)(C)CC(=O)O)ccc1F
InChIInChI=1S/C14H17FO3/c1-9-6-10(4-5-11(9)15)12(16)7-14(2,3)8-13(17)18/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeySGRVMXZFUFHIMV-UHFFFAOYSA-N
XLogP3.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one
CID 103023187
5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 146004499
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952
1-(4-fluoro-3-methylphenyl)-2-(methylamino)ethanone
CID 82075088
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
2-(3,5-dimethylphenyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 63409718
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
2-(4-ethylphenyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 63409758
2-(2,5-dimethylphenyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 55186589
1-(4-fluoro-3-methylphenyl)pent-4-yn-1-one
CID 63656708
1-(4-fluoro-3-methylphenyl)-2-methyl-2-phenylpropan-1-one
CID 63084504

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid (CID 79736291) is 5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid is Cc1cc(C(=O)CC(C)(C)CC(=O)O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is SGRVMXZFUFHIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-9-6-10(4-5-11(9)15)12(16)7-14(2,3)8-13(17)18/h4-6H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid?
5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 252.28 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 79736291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).