2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid

C12H16O4 — CID 117321860

IUPAC2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
SMILESCC(C)(C)c1cc(O)c(O)c(CC(=O)O)c1
InChIInChI=1S/C12H16O4/c1-12(2,3)8-4-7(5-10(14)15)11(16)9(13)6-8/h4,6,13,16H,5H2,1-3H3,(H,14,15)
InChIKeyRXWBCHOZWZLRBZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.02
Rot. Bonds2

About 2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid

2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid (PubChem CID 117321860) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
PubChem CID117321860
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
SMILESCC(C)(C)c1cc(O)c(O)c(CC(=O)O)c1
InChIInChI=1S/C12H16O4/c1-12(2,3)8-4-7(5-10(14)15)11(16)9(13)6-8/h4,6,13,16H,5H2,1-3H3,(H,14,15)
InChIKeyRXWBCHOZWZLRBZ-UHFFFAOYSA-N
XLogP2.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.02
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

2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)acetic acid
CID 83899432
5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol
CID 101177589
5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol
CID 117323974
2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 175490941
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
2-(5-bromo-3-tert-butyl-2-hydroxyphenyl)acetic acid
CID 117463139
3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one
CID 117347056
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal
CID 117345148
5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117377108
2-bromo-4-tert-butyl-6-ethylphenol
CID 12857381

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid?
The IUPAC name of 2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid (CID 117321860) is 2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid?
The canonical SMILES for 2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid is CC(C)(C)c1cc(O)c(O)c(CC(=O)O)c1.
What is the InChIKey of 2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid?
The InChIKey is RXWBCHOZWZLRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,3)8-4-7(5-10(14)15)11(16)9(13)6-8/h4,6,13,16H,5H2,1-3H3,(H,14,15).
What are the key properties of 2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid?
2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid has a molecular weight of 224.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid is sourced from PubChem (CID 117321860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).