5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid

C12H14O5 — CID 71441710

IUPAC5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1O
InChIInChI=1S/C12H14O5/c1-12(2,3)8-5-6(10(14)15)4-7(9(8)13)11(16)17/h4-5,13H,1-3H3,(H,14,15)(H,16,17)
InChIKeyZKYPMIRRYGQFSY-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.09
Rot. Bonds2

About 5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid

5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid (PubChem CID 71441710) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
PubChem CID71441710
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1O
InChIInChI=1S/C12H14O5/c1-12(2,3)8-5-6(10(14)15)4-7(9(8)13)11(16)17/h4-5,13H,1-3H3,(H,14,15)(H,16,17)
InChIKeyZKYPMIRRYGQFSY-UHFFFAOYSA-N
XLogP2.09
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
CID 101190839
CID 101190839
calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
CID 174724690
3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium
CID 174960919
3,5-ditert-butyl-4-fluorobenzoic acid
CID 22925597
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
CID 175546183
3-tert-butyl-4-hydroxy-5-(4-hydroxyphenyl)benzoic acid
CID 175388767
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid (CID 71441710) is 5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid is CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1O.
What is the InChIKey of 5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid?
The InChIKey is ZKYPMIRRYGQFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-12(2,3)8-5-6(10(14)15)4-7(9(8)13)11(16)17/h4-5,13H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid?
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 71441710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).