methyl 3-formyl-4,5-dihydroxybenzoate

C9H8O5 — CID 163300874

IUPACmethyl 3-formyl-4,5-dihydroxybenzoate
SMILESCOC(=O)c1cc(O)c(O)c(C=O)c1
InChIInChI=1S/C9H8O5/c1-14-9(13)5-2-6(4-10)8(12)7(11)3-5/h2-4,11-12H,1H3
InChIKeyLEPNBYUOJUSMBT-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.70
Rot. Bonds2

About methyl 3-formyl-4,5-dihydroxybenzoate

methyl 3-formyl-4,5-dihydroxybenzoate (PubChem CID 163300874) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is methyl 3-formyl-4,5-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-formyl-4,5-dihydroxybenzoate
PubChem CID163300874
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Namemethyl 3-formyl-4,5-dihydroxybenzoate
SMILESCOC(=O)c1cc(O)c(O)c(C=O)c1
InChIInChI=1S/C9H8O5/c1-14-9(13)5-2-6(4-10)8(12)7(11)3-5/h2-4,11-12H,1H3
InChIKeyLEPNBYUOJUSMBT-UHFFFAOYSA-N
XLogP0.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794481
methyl 3,4-dihydroxy-5-(methylamino)benzoate
CID 130016117
methyl 3-[(1S)-1-amino-3-hydroxypropyl]-5-formyl-4-hydroxybenzoate
CID 87405723
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 4-fluoro-3-formyl-5-methylbenzoate
CID 164893562
dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121
methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate
CID 10354719
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate
CID 121215585

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-4,5-dihydroxybenzoate?
The IUPAC name of methyl 3-formyl-4,5-dihydroxybenzoate (CID 163300874) is methyl 3-formyl-4,5-dihydroxybenzoate.
What is the SMILES notation for methyl 3-formyl-4,5-dihydroxybenzoate?
The canonical SMILES for methyl 3-formyl-4,5-dihydroxybenzoate is COC(=O)c1cc(O)c(O)c(C=O)c1.
What is the InChIKey of methyl 3-formyl-4,5-dihydroxybenzoate?
The InChIKey is LEPNBYUOJUSMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-14-9(13)5-2-6(4-10)8(12)7(11)3-5/h2-4,11-12H,1H3.
What are the key properties of methyl 3-formyl-4,5-dihydroxybenzoate?
methyl 3-formyl-4,5-dihydroxybenzoate has a molecular weight of 196.16 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-4,5-dihydroxybenzoate is sourced from PubChem (CID 163300874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).