3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid

C13H17ClO3 — CID 117395317

IUPAC3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
SMILESCC(C)(C)c1cc(Cl)cc(CCC(=O)O)c1O
InChIInChI=1S/C13H17ClO3/c1-13(2,3)10-7-9(14)6-8(12(10)17)4-5-11(15)16/h6-7,17H,4-5H2,1-3H3,(H,15,16)
InChIKeyRIJWKHBHZYECKU-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.36
Rot. Bonds3

About 3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid

3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid (PubChem CID 117395317) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
PubChem CID117395317
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
SMILESCC(C)(C)c1cc(Cl)cc(CCC(=O)O)c1O
InChIInChI=1S/C13H17ClO3/c1-13(2,3)10-7-9(14)6-8(12(10)17)4-5-11(15)16/h6-7,17H,4-5H2,1-3H3,(H,15,16)
InChIKeyRIJWKHBHZYECKU-UHFFFAOYSA-N
XLogP3.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
3-(3,5-dichloro-2-hydroxyphenyl)propanoic acid
CID 54270247
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)
CID 161100120
3-[3,5-ditert-butyl-4-hydroxy-2-(2-sulfanylethyl)phenyl]propanoic acid
CID 88752116
calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
3-[bis[3-(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)propyl]-(2-carboxyethyl)-λ4-sulfanyl]propanoic acid
CID 88672807

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid (CID 117395317) is 3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid is CC(C)(C)c1cc(Cl)cc(CCC(=O)O)c1O.
What is the InChIKey of 3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid?
The InChIKey is RIJWKHBHZYECKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13(2,3)10-7-9(14)6-8(12(10)17)4-5-11(15)16/h6-7,17H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid?
3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 117395317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).