3-tert-butyl-2,5,6-trihydroxybenzoic acid

C11H14O5 — CID 130287013

IUPAC3-tert-butyl-2,5,6-trihydroxybenzoic acid
SMILESCC(C)(C)c1cc(O)c(O)c(C(=O)O)c1O
InChIInChI=1S/C11H14O5/c1-11(2,3)5-4-6(12)9(14)7(8(5)13)10(15)16/h4,12-14H,1-3H3,(H,15,16)
InChIKeyXMWARWFSIYKDHG-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.80
Rot. Bonds1

About 3-tert-butyl-2,5,6-trihydroxybenzoic acid

3-tert-butyl-2,5,6-trihydroxybenzoic acid (PubChem CID 130287013) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-tert-butyl-2,5,6-trihydroxybenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2,5,6-trihydroxybenzoic acid
PubChem CID130287013
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-tert-butyl-2,5,6-trihydroxybenzoic acid
SMILESCC(C)(C)c1cc(O)c(O)c(C(=O)O)c1O
InChIInChI=1S/C11H14O5/c1-11(2,3)5-4-6(12)9(14)7(8(5)13)10(15)16/h4,12-14H,1-3H3,(H,15,16)
InChIKeyXMWARWFSIYKDHG-UHFFFAOYSA-N
XLogP1.80
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 21434135
3,5-ditert-butyl-2-chloro-6-hydroxybenzoic acid;2,4-ditert-butyl-5-chlorophenol
CID 158311711
3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid
CID 19822805
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
CID 21413982
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid
CID 11962474
3-tert-butyl-6-hydroxy-2-methylbenzoic acid
CID 154313774
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-6-methylbenzoic acid
CID 11962435
6-tert-butyl-2,3,4-trimethylbenzoic acid
CID 59060884

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,5,6-trihydroxybenzoic acid?
The IUPAC name of 3-tert-butyl-2,5,6-trihydroxybenzoic acid (CID 130287013) is 3-tert-butyl-2,5,6-trihydroxybenzoic acid.
What is the SMILES notation for 3-tert-butyl-2,5,6-trihydroxybenzoic acid?
The canonical SMILES for 3-tert-butyl-2,5,6-trihydroxybenzoic acid is CC(C)(C)c1cc(O)c(O)c(C(=O)O)c1O.
What is the InChIKey of 3-tert-butyl-2,5,6-trihydroxybenzoic acid?
The InChIKey is XMWARWFSIYKDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2,3)5-4-6(12)9(14)7(8(5)13)10(15)16/h4,12-14H,1-3H3,(H,15,16).
What are the key properties of 3-tert-butyl-2,5,6-trihydroxybenzoic acid?
3-tert-butyl-2,5,6-trihydroxybenzoic acid has a molecular weight of 226.23 g/mol, XLogP of 1.80, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,5,6-trihydroxybenzoic acid is sourced from PubChem (CID 130287013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).