3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid

C11H13ClO4 — CID 117363746

IUPAC3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1c(Cl)ccc(O)c1O)C(=O)O
InChIInChI=1S/C11H13ClO4/c1-11(2,10(15)16)5-6-7(12)3-4-8(13)9(6)14/h3-4,13-14H,5H2,1-2H3,(H,15,16)
InChIKeyUEWOSOXDEBJFTA-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.40
Rot. Bonds3

About 3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid

3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117363746) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid
PubChem CID117363746
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1c(Cl)ccc(O)c1O)C(=O)O
InChIInChI=1S/C11H13ClO4/c1-11(2,10(15)16)5-6-7(12)3-4-8(13)9(6)14/h3-4,13-14H,5H2,1-2H3,(H,15,16)
InChIKeyUEWOSOXDEBJFTA-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400359
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117482668
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117429769
3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
CID 117471072
3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
CID 117420467
8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771131
3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117395228
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443307
3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117487561

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid (CID 117363746) is 3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1c(Cl)ccc(O)c1O)C(=O)O.
What is the InChIKey of 3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is UEWOSOXDEBJFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-11(2,10(15)16)5-6-7(12)3-4-8(13)9(6)14/h3-4,13-14H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid?
3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 244.67 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117363746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).