5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid

C13H15FO3 — CID 146004499

IUPAC5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)c1cccc(F)c1
InChIInChI=1S/C13H15FO3/c1-13(2,8-12(16)17)7-11(15)9-4-3-5-10(14)6-9/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyZNWVPRYGZOEHRI-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.90
Rot. Bonds5

About 5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid

5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 146004499) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID146004499
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)c1cccc(F)c1
InChIInChI=1S/C13H15FO3/c1-13(2,8-12(16)17)7-11(15)9-4-3-5-10(14)6-9/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyZNWVPRYGZOEHRI-UHFFFAOYSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 79736291
5-[(3-fluorophenyl)methyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934884
5-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81369534
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
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1-(3-fluorophenyl)-2-methylselanylethanone
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CID 2168496
[2-(3-fluorophenyl)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 8675820
1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
CID 114962701
1-(3-fluorophenyl)-2-(2-methylbutan-2-yloxy)ethanone
CID 43800565
3-fluoro-1-(3-fluorophenyl)propan-1-one
CID 56986088
3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 105465813
2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone
CID 66234529

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid (CID 146004499) is 5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)c1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ZNWVPRYGZOEHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-13(2,8-12(16)17)7-11(15)9-4-3-5-10(14)6-9/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid?
5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 146004499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).