methyl 3,4,5-trihydroxybenzoate

C8H8O5 — CID 7428

IUPACmethyl 3,4,5-trihydroxybenzoate
SMILESCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
InChIKeyFBSFWRHWHYMIOG-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.59
Rot. Bonds1

About methyl 3,4,5-trihydroxybenzoate

methyl 3,4,5-trihydroxybenzoate (PubChem CID 7428) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxybenzoate
PubChem CID7428
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Namemethyl 3,4,5-trihydroxybenzoate
SMILESCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
InChIKeyFBSFWRHWHYMIOG-UHFFFAOYSA-N
XLogP0.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of methyl 3,4,5-trihydroxybenzoate (CID 7428) is methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for methyl 3,4,5-trihydroxybenzoate is COC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of methyl 3,4,5-trihydroxybenzoate?
The InChIKey is FBSFWRHWHYMIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3.
What are the key properties of methyl 3,4,5-trihydroxybenzoate?
methyl 3,4,5-trihydroxybenzoate has a molecular weight of 184.15 g/mol, XLogP of 0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 7428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).