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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Related Compounds

Propylparaben
CID 7175
Butylparaben
CID 7184
Gallic Acid
CID 370
Propyl Gallate
CID 4947
Ethylparaben
CID 8434
Protocatechuic Acid
CID 72
Vanillic Acid
CID 8468
Octyl Gallate
CID 61253
Syringic Acid
CID 10742
Dodecyl Gallate
CID 14425
Veratric Acid
CID 7121
3,4,5-Trimethoxybenzoic Acid
CID 8357

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).