ethyl 3,4,5-trihydroxybenzoate

C9H10O5 — CID 13250

IUPACethyl 3,4,5-trihydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
InChIKeyVFPFQHQNJCMNBZ-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.98
Rot. Bonds2

About ethyl 3,4,5-trihydroxybenzoate

ethyl 3,4,5-trihydroxybenzoate (PubChem CID 13250) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is ethyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Nameethyl 3,4,5-trihydroxybenzoate
PubChem CID13250
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Nameethyl 3,4,5-trihydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
InChIKeyVFPFQHQNJCMNBZ-UHFFFAOYSA-N
XLogP0.98
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.98
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 ethyl 3,4,5-trihydroxybenzoate?
The IUPAC name of ethyl 3,4,5-trihydroxybenzoate (CID 13250) is ethyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for ethyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for ethyl 3,4,5-trihydroxybenzoate is CCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of ethyl 3,4,5-trihydroxybenzoate?
The InChIKey is VFPFQHQNJCMNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3.
What are the key properties of ethyl 3,4,5-trihydroxybenzoate?
ethyl 3,4,5-trihydroxybenzoate has a molecular weight of 198.17 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 13250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).