ethyl 5-formyl-2-hydroxy-3-methoxybenzoate

C11H12O5 — CID 76851767

IUPACethyl 5-formyl-2-hydroxy-3-methoxybenzoate
SMILESCCOC(=O)c1cc(C=O)cc(OC)c1O
InChIInChI=1S/C11H12O5/c1-3-16-11(14)8-4-7(6-12)5-9(15-2)10(8)13/h4-6,13H,3H2,1-2H3
InChIKeyRHAVKQUPKJEWNE-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.39
Rot. Bonds4

About ethyl 5-formyl-2-hydroxy-3-methoxybenzoate

ethyl 5-formyl-2-hydroxy-3-methoxybenzoate (PubChem CID 76851767) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethyl 5-formyl-2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-formyl-2-hydroxy-3-methoxybenzoate
PubChem CID76851767
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Nameethyl 5-formyl-2-hydroxy-3-methoxybenzoate
SMILESCCOC(=O)c1cc(C=O)cc(OC)c1O
InChIInChI=1S/C11H12O5/c1-3-16-11(14)8-4-7(6-12)5-9(15-2)10(8)13/h4-6,13H,3H2,1-2H3
InChIKeyRHAVKQUPKJEWNE-UHFFFAOYSA-N
XLogP1.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-formyl-2-methoxy-6-methylbenzoate
CID 171024646
sodium 5-formyl-2-hydroxy-3-methoxybenzoate
CID 23721913
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
ethyl 5-ethenyl-2-methoxybenzoate
CID 172649040
ethyl 5-formyl-2,4-dihydroxybenzoate;ethyl 5-formyl-2,4-dimethoxybenzoate
CID 161017008
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate
CID 134840872
2-methoxyethyl 3-bromo-5-formyl-2-hydroxybenzoate
CID 143324799
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
diethyl 1-hydroxy-6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 152610053
methyl 5-amino-2-hydroxy-3-methoxybenzoate;propane
CID 169174711
ethyl 4-formyl-2-(4-formylbenzoyl)oxybenzoate
CID 168861948

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-2-hydroxy-3-methoxybenzoate?
The IUPAC name of ethyl 5-formyl-2-hydroxy-3-methoxybenzoate (CID 76851767) is ethyl 5-formyl-2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for ethyl 5-formyl-2-hydroxy-3-methoxybenzoate?
The canonical SMILES for ethyl 5-formyl-2-hydroxy-3-methoxybenzoate is CCOC(=O)c1cc(C=O)cc(OC)c1O.
What is the InChIKey of ethyl 5-formyl-2-hydroxy-3-methoxybenzoate?
The InChIKey is RHAVKQUPKJEWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-16-11(14)8-4-7(6-12)5-9(15-2)10(8)13/h4-6,13H,3H2,1-2H3.
What are the key properties of ethyl 5-formyl-2-hydroxy-3-methoxybenzoate?
ethyl 5-formyl-2-hydroxy-3-methoxybenzoate has a molecular weight of 224.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 76851767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).