4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid

C13H17ClO4 — CID 104817908

IUPAC4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid
SMILESCOc1cccc(Cl)c1C(O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H17ClO4/c1-7(8(2)13(16)17)12(15)11-9(14)5-4-6-10(11)18-3/h4-8,12,15H,1-3H3,(H,16,17)
InChIKeyWDTJIAZDPKQNFI-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.74
Rot. Bonds5

About 4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid

4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid (PubChem CID 104817908) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid
PubChem CID104817908
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid
SMILESCOc1cccc(Cl)c1C(O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H17ClO4/c1-7(8(2)13(16)17)12(15)11-9(14)5-4-6-10(11)18-3/h4-8,12,15H,1-3H3,(H,16,17)
InChIKeyWDTJIAZDPKQNFI-UHFFFAOYSA-N
XLogP2.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 104818478
2-amino-1-(2-chloro-6-methoxyphenyl)propan-1-ol
CID 84681417
2-(2-chloro-6-methoxyphenyl)-2-(methylamino)acetic acid
CID 104816514
S-[3-(2-chloro-6-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823155
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
4-(2,6-difluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414912
1-(2-chloro-6-methoxyphenyl)-3-methylbutan-1-ol
CID 104817046
4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 103440294
2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 116810992
4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 79414175
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
2-(2-chloro-6-methoxyphenyl)-2-(2-methoxyethylamino)acetic acid
CID 104816578

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The IUPAC name of 4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid (CID 104817908) is 4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The canonical SMILES for 4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid is COc1cccc(Cl)c1C(O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
The InChIKey is WDTJIAZDPKQNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-7(8(2)13(16)17)12(15)11-9(14)5-4-6-10(11)18-3/h4-8,12,15H,1-3H3,(H,16,17).
What are the key properties of 4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid?
4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid has a molecular weight of 272.73 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid is sourced from PubChem (CID 104817908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).