2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid

C12H15ClO3 — CID 84801808

IUPAC2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)c(Cl)cc(C)c1O
InChIInChI=1S/C12H15ClO3/c1-4-8(12(15)16)10-7(3)9(13)5-6(2)11(10)14/h5,8,14H,4H2,1-3H3,(H,15,16)
InChIKeyNFMQRZZFWHAROC-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.24
Rot. Bonds3

About 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid

2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid (PubChem CID 84801808) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid
PubChem CID84801808
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1c(C)c(Cl)cc(C)c1O
InChIInChI=1S/C12H15ClO3/c1-4-8(12(15)16)10-7(3)9(13)5-6(2)11(10)14/h5,8,14H,4H2,1-3H3,(H,15,16)
InChIKeyNFMQRZZFWHAROC-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-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoic acid
CID 84792444
2-(4-chloro-5-hydroxy-2-methylphenyl)butanoic acid
CID 84792430
2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid
CID 84802674
2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid
CID 84801805
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117329357
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
CID 82266653
2-(2-bromo-6-hydroxy-4-methylphenyl)butanoic acid
CID 84809964
ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate
CID 170885710
2-(2,4,7-trimethyl-1H-indol-3-yl)butanoic acid
CID 57355928
2-(2,3,5,6-tetrafluorophenyl)butanoic acid
CID 130134734
2-(4-bromo-3,5-dimethylphenyl)butanoic acid
CID 84809315
4-chloro-3-(1-hydroxypropan-2-yl)-2,6-dimethylphenol
CID 117306028

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid?
The IUPAC name of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid (CID 84801808) is 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid.
What is the SMILES notation for 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid?
The canonical SMILES for 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid is CCC(C(=O)O)c1c(C)c(Cl)cc(C)c1O.
What is the InChIKey of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid?
The InChIKey is NFMQRZZFWHAROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-4-8(12(15)16)10-7(3)9(13)5-6(2)11(10)14/h5,8,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid?
2-(5-chloro-2-hydroxy-3,6-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-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid is sourced from PubChem (CID 84801808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).