ethyl 2,3,5-trihydroxybenzoate

C9H10O5 — CID 139843169

IUPACethyl 2,3,5-trihydroxybenzoate
SMILESCCOC(=O)c1cc(O)cc(O)c1O
InChIInChI=1S/C9H10O5/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4,10-12H,2H2,1H3
InChIKeySXAJYFFNSULCLJ-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.98
Rot. Bonds2

About ethyl 2,3,5-trihydroxybenzoate

ethyl 2,3,5-trihydroxybenzoate (PubChem CID 139843169) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is ethyl 2,3,5-trihydroxybenzoate.

Molecular Properties

Compound Nameethyl 2,3,5-trihydroxybenzoate
PubChem CID139843169
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Nameethyl 2,3,5-trihydroxybenzoate
SMILESCCOC(=O)c1cc(O)cc(O)c1O
InChIInChI=1S/C9H10O5/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4,10-12H,2H2,1H3
InChIKeySXAJYFFNSULCLJ-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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
ethyl 5-hydroxy-2-iodobenzoate
CID 3629154
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
CID 23435285
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate
CID 46886209
ethyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 131016117

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5-trihydroxybenzoate?
The IUPAC name of ethyl 2,3,5-trihydroxybenzoate (CID 139843169) is ethyl 2,3,5-trihydroxybenzoate.
What is the SMILES notation for ethyl 2,3,5-trihydroxybenzoate?
The canonical SMILES for ethyl 2,3,5-trihydroxybenzoate is CCOC(=O)c1cc(O)cc(O)c1O.
What is the InChIKey of ethyl 2,3,5-trihydroxybenzoate?
The InChIKey is SXAJYFFNSULCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4,10-12H,2H2,1H3.
What are the key properties of ethyl 2,3,5-trihydroxybenzoate?
ethyl 2,3,5-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 2,3,5-trihydroxybenzoate is sourced from PubChem (CID 139843169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).