3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid

C13H17ClO3 — CID 117395228

IUPAC3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
SMILESCCc1cc(Cl)c(O)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17ClO3/c1-4-8-5-9(11(15)10(14)6-8)7-13(2,3)12(16)17/h5-6,15H,4,7H2,1-3H3,(H,16,17)
InChIKeyCZUXDKLWSURBGA-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.26
Rot. Bonds4

About 3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid

3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117395228) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
PubChem CID117395228
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
SMILESCCc1cc(Cl)c(O)c(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17ClO3/c1-4-8-5-9(11(15)10(14)6-8)7-13(2,3)12(16)17/h5-6,15H,4,7H2,1-3H3,(H,16,17)
InChIKeyCZUXDKLWSURBGA-UHFFFAOYSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-ethyl-2,3-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 117341037
3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881286
2-(aminomethyl)-6-chloro-4-ethylphenol;hydrochloride
CID 45259762
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
2-chloro-4-ethyl-6-(3-hydroxypropyl)phenol
CID 117305990
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117369120
3-chloro-5-ethylbenzene-1,2-diol
CID 84654490
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
CID 117471072
3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117325436
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid (CID 117395228) is 3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid is CCc1cc(Cl)c(O)c(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is CZUXDKLWSURBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-4-8-5-9(11(15)10(14)6-8)7-13(2,3)12(16)17/h5-6,15H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid?
3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117395228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).