2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid

C12H15ClO3 — CID 84801805

IUPAC2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(C)c(Cl)c(O)c1C
InChIInChI=1S/C12H15ClO3/c1-4-8(12(15)16)9-5-6(2)10(13)11(14)7(9)3/h5,8,14H,4H2,1-3H3,(H,15,16)
InChIKeyFAKSUCHXIFCJGG-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.24
Rot. Bonds3

About 2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid

2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid (PubChem CID 84801805) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid
PubChem CID84801805
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(C)c(Cl)c(O)c1C
InChIInChI=1S/C12H15ClO3/c1-4-8(12(15)16)9-5-6(2)10(13)11(14)7(9)3/h5,8,14H,4H2,1-3H3,(H,15,16)
InChIKeyFAKSUCHXIFCJGG-UHFFFAOYSA-N
XLogP3.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid
CID 84802674
2-(4-chloro-5-hydroxy-2-methylphenyl)butanoic acid
CID 84792430
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid
CID 84801808
3-(4-chloro-3-hydroxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84801780
5-(3-amino-1-hydroxypropyl)-2-chloro-3,6-dimethylphenol
CID 84793357
2-(2,3-dihydroxyphenyl)butanoic acid
CID 19428811
(2S)-2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 40579734
2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
CID 13218780
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701186
2-(4-hydroxy-2-propylphenyl)butanoic acid
CID 142096449
2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
CID 103594649

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid?
The IUPAC name of 2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid (CID 84801805) is 2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for 2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid?
The canonical SMILES for 2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid is CCC(C(=O)O)c1cc(C)c(Cl)c(O)c1C.
What is the InChIKey of 2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid?
The InChIKey is FAKSUCHXIFCJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-4-8(12(15)16)9-5-6(2)10(13)11(14)7(9)3/h5,8,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid?
2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid has a molecular weight of 242.70 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 84801805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).