2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid

C11H13ClO4 — CID 84802674

IUPAC2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(C)c(O)c(Cl)c1O
InChIInChI=1S/C11H13ClO4/c1-3-6(11(15)16)7-4-5(2)9(13)8(12)10(7)14/h4,6,13-14H,3H2,1-2H3,(H,15,16)
InChIKeyJSDUMJGUKHYTBB-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.64
Rot. Bonds3

About 2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid

2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid (PubChem CID 84802674) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid
PubChem CID84802674
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(C)c(O)c(Cl)c1O
InChIInChI=1S/C11H13ClO4/c1-3-6(11(15)16)7-4-5(2)9(13)8(12)10(7)14/h4,6,13-14H,3H2,1-2H3,(H,15,16)
InChIKeyJSDUMJGUKHYTBB-UHFFFAOYSA-N
XLogP2.64
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-hydroxy-2,5-dimethylphenyl)butanoic acid
CID 84801805
2-(4-chloro-5-hydroxy-2-methylphenyl)butanoic acid
CID 84792430
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butanoic acid
CID 84801808
3-chloro-2,4-dihydroxy-5-methylbenzoic acid
CID 84776985
2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
CID 103594649
2-(2,3-dihydroxyphenyl)butanoic acid
CID 19428811
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
2-(4-bromo-3,5-dimethylphenyl)butanoic acid
CID 84809315
3-amino-2-(2-hydroxy-5-methoxy-3-methylphenyl)propanoic acid
CID 84689657
2-(6-chloro-3-methyl-2-pyridinyl)butanoic acid
CID 87238218
2-(5-chloro-2-hydroxy-3-methylphenyl)-2-hydroxyacetic acid
CID 117308561
2-(2-methylthiophen-3-yl)butanoic acid
CID 102837236

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid?
The IUPAC name of 2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid (CID 84802674) is 2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid.
What is the SMILES notation for 2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid?
The canonical SMILES for 2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid is CCC(C(=O)O)c1cc(C)c(O)c(Cl)c1O.
What is the InChIKey of 2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid?
The InChIKey is JSDUMJGUKHYTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-3-6(11(15)16)7-4-5(2)9(13)8(12)10(7)14/h4,6,13-14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid?
2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid has a molecular weight of 244.67 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid is sourced from PubChem (CID 84802674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).