5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid

C16H21FO4 — CID 22572843

IUPAC5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid
SMILESCC(C)C(O)(CCc1cccc(F)c1)CC(=O)CC(=O)O
InChIInChI=1S/C16H21FO4/c1-11(2)16(21,10-14(18)9-15(19)20)7-6-12-4-3-5-13(17)8-12/h3-5,8,11,21H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyYKVCCWKMMUATMG-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.58
Rot. Bonds8

About 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid

5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid (PubChem CID 22572843) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid
PubChem CID22572843
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid
SMILESCC(C)C(O)(CCc1cccc(F)c1)CC(=O)CC(=O)O
InChIInChI=1S/C16H21FO4/c1-11(2)16(21,10-14(18)9-15(19)20)7-6-12-4-3-5-13(17)8-12/h3-5,8,11,21H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyYKVCCWKMMUATMG-UHFFFAOYSA-N
XLogP2.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(3-fluorophenyl)-2-methylbutanoic acid
CID 83855515
2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
CID 99784116
1-(3-fluorophenyl)-6,6-dimethylheptane-2,4-dione
CID 58474328
3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid
CID 122037359
1-(3-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 60798491
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529770
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid
CID 114834825
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
2-[2-(3-fluorophenyl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 61202292
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid?
The IUPAC name of 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid (CID 22572843) is 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid.
What is the SMILES notation for 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid?
The canonical SMILES for 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid is CC(C)C(O)(CCc1cccc(F)c1)CC(=O)CC(=O)O.
What is the InChIKey of 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid?
The InChIKey is YKVCCWKMMUATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-11(2)16(21,10-14(18)9-15(19)20)7-6-12-4-3-5-13(17)8-12/h3-5,8,11,21H,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid?
5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoic acid is sourced from PubChem (CID 22572843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).