3,4,5-trihydroxy-2-propan-2-ylbenzoic acid

C10H12O5 — CID 23221421

IUPAC3,4,5-trihydroxy-2-propan-2-ylbenzoic acid
SMILESCC(C)c1c(C(=O)O)cc(O)c(O)c1O
InChIInChI=1S/C10H12O5/c1-4(2)7-5(10(14)15)3-6(11)8(12)9(7)13/h3-4,11-13H,1-2H3,(H,14,15)
InChIKeyPXVPDOFXSBHYAO-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.62
Rot. Bonds2

About 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid

3,4,5-trihydroxy-2-propan-2-ylbenzoic acid (PubChem CID 23221421) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-2-propan-2-ylbenzoic acid
PubChem CID23221421
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3,4,5-trihydroxy-2-propan-2-ylbenzoic acid
SMILESCC(C)c1c(C(=O)O)cc(O)c(O)c1O
InChIInChI=1S/C10H12O5/c1-4(2)7-5(10(14)15)3-6(11)8(12)9(7)13/h3-4,11-13H,1-2H3,(H,14,15)
InChIKeyPXVPDOFXSBHYAO-UHFFFAOYSA-N
XLogP1.62
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.62
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'}

Analyze 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258682
5-fluoro-4-propan-2-ylpyridine-3-carboxylic acid
CID 84658926
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
5-chloro-2-(2-methylpropanoyl)benzoic acid
CID 154678261
CID 172784976
CID 172784976
sodium 2,4,5-trihydroxybenzoic acid
CID 54609951
2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
CID 162169030
1-[2-(6-acetyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl]ethanone
CID 59381554
3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid
CID 57088351
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid?
The IUPAC name of 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid (CID 23221421) is 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid?
The canonical SMILES for 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid is CC(C)c1c(C(=O)O)cc(O)c(O)c1O.
What is the InChIKey of 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid?
The InChIKey is PXVPDOFXSBHYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-4(2)7-5(10(14)15)3-6(11)8(12)9(7)13/h3-4,11-13H,1-2H3,(H,14,15).
What are the key properties of 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid?
3,4,5-trihydroxy-2-propan-2-ylbenzoic acid has a molecular weight of 212.20 g/mol, XLogP of 1.62, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 23221421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).