3,4,5-trihydroxy-2-propylbenzoic acid

C10H12O5 — CID 18688975

IUPAC3,4,5-trihydroxy-2-propylbenzoic acid
SMILESCCCc1c(C(=O)O)cc(O)c(O)c1O
InChIInChI=1S/C10H12O5/c1-2-3-5-6(10(14)15)4-7(11)9(13)8(5)12/h4,11-13H,2-3H2,1H3,(H,14,15)
InChIKeyQULIOZDJZXKLNY-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.45
Rot. Bonds3

About 3,4,5-trihydroxy-2-propylbenzoic acid

3,4,5-trihydroxy-2-propylbenzoic acid (PubChem CID 18688975) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2-propylbenzoic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-2-propylbenzoic acid
PubChem CID18688975
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3,4,5-trihydroxy-2-propylbenzoic acid
SMILESCCCc1c(C(=O)O)cc(O)c(O)c1O
InChIInChI=1S/C10H12O5/c1-2-3-5-6(10(14)15)4-7(11)9(13)8(5)12/h4,11-13H,2-3H2,1H3,(H,14,15)
InChIKeyQULIOZDJZXKLNY-UHFFFAOYSA-N
XLogP1.45
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-2-propylbenzoic acid?
The IUPAC name of 3,4,5-trihydroxy-2-propylbenzoic acid (CID 18688975) is 3,4,5-trihydroxy-2-propylbenzoic acid.
What is the SMILES notation for 3,4,5-trihydroxy-2-propylbenzoic acid?
The canonical SMILES for 3,4,5-trihydroxy-2-propylbenzoic acid is CCCc1c(C(=O)O)cc(O)c(O)c1O.
What is the InChIKey of 3,4,5-trihydroxy-2-propylbenzoic acid?
The InChIKey is QULIOZDJZXKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-3-5-6(10(14)15)4-7(11)9(13)8(5)12/h4,11-13H,2-3H2,1H3,(H,14,15).
What are the key properties of 3,4,5-trihydroxy-2-propylbenzoic acid?
3,4,5-trihydroxy-2-propylbenzoic acid has a molecular weight of 212.20 g/mol, XLogP of 1.45, 3 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-propylbenzoic acid is sourced from PubChem (CID 18688975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).