3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid

C12H15FO4 — CID 117357340

IUPAC3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1cc(F)cc(O)c1C(C)(C)CC(=O)O
InChIInChI=1S/C12H15FO4/c1-12(2,6-10(15)16)11-8(14)4-7(13)5-9(11)17-3/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyGIXFBBHHGKYOOL-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.29
Rot. Bonds4

About 3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid

3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 117357340) has the molecular formula C12H15FO4 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
PubChem CID117357340
Molecular FormulaC12H15FO4
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Name3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1cc(F)cc(O)c1C(C)(C)CC(=O)O
InChIInChI=1S/C12H15FO4/c1-12(2,6-10(15)16)11-8(14)4-7(13)5-9(11)17-3/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyGIXFBBHHGKYOOL-UHFFFAOYSA-N
XLogP2.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117443317
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-(2-hydroxy-3-methoxy-6-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419964
3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117383577
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid (CID 117357340) is 3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid is COc1cc(F)cc(O)c1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is GIXFBBHHGKYOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4/c1-12(2,6-10(15)16)11-8(14)4-7(13)5-9(11)17-3/h4-5,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid?
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 242.25 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117357340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).