2,3-dihydroxy-5-propan-2-ylbenzoic acid

C10H12O4 — CID 59643026

IUPAC2,3-dihydroxy-5-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(O)c(O)c(C(=O)O)c1
InChIInChI=1S/C10H12O4/c1-5(2)6-3-7(10(13)14)9(12)8(11)4-6/h3-5,11-12H,1-2H3,(H,13,14)
InChIKeyLSTBDNHEYILKFO-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.92
Rot. Bonds2

About 2,3-dihydroxy-5-propan-2-ylbenzoic acid

2,3-dihydroxy-5-propan-2-ylbenzoic acid (PubChem CID 59643026) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2,3-dihydroxy-5-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-5-propan-2-ylbenzoic acid
PubChem CID59643026
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2,3-dihydroxy-5-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(O)c(O)c(C(=O)O)c1
InChIInChI=1S/C10H12O4/c1-5(2)6-3-7(10(13)14)9(12)8(11)4-6/h3-5,11-12H,1-2H3,(H,13,14)
InChIKeyLSTBDNHEYILKFO-UHFFFAOYSA-N
XLogP1.92
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.92
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-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid
CID 4572204
3,4,5-trihydroxy-2-propan-2-ylbenzoic acid
CID 23221421
3-fluoro-5-propan-2-yl-2-sulfamoylbenzoic acid
CID 150490702
3-amino-5-propan-2-ylphthalic acid
CID 100942385
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
3,5-di(propan-2-yl)benzoic acid
CID 11958988
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
2-hydroxy-5-[(1S)-1-hydroxyethyl]benzoic acid
CID 131037950
2-iodo-4-propan-2-ylbenzoic acid
CID 131312155

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5-propan-2-ylbenzoic acid?
The IUPAC name of 2,3-dihydroxy-5-propan-2-ylbenzoic acid (CID 59643026) is 2,3-dihydroxy-5-propan-2-ylbenzoic acid.
What is the SMILES notation for 2,3-dihydroxy-5-propan-2-ylbenzoic acid?
The canonical SMILES for 2,3-dihydroxy-5-propan-2-ylbenzoic acid is CC(C)c1cc(O)c(O)c(C(=O)O)c1.
What is the InChIKey of 2,3-dihydroxy-5-propan-2-ylbenzoic acid?
The InChIKey is LSTBDNHEYILKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-5(2)6-3-7(10(13)14)9(12)8(11)4-6/h3-5,11-12H,1-2H3,(H,13,14).
What are the key properties of 2,3-dihydroxy-5-propan-2-ylbenzoic acid?
2,3-dihydroxy-5-propan-2-ylbenzoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5-propan-2-ylbenzoic acid is sourced from PubChem (CID 59643026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).