methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate

C10H10O5 — CID 591773

IUPACmethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)cc(O)c(C=O)c1O
InChIInChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3
InChIKeyPXFMUVDLJWXOQM-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.01
Rot. Bonds2

About methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate

methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate (PubChem CID 591773) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
PubChem CID591773
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Namemethyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)cc(O)c(C=O)c1O
InChIInChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3
InChIKeyPXFMUVDLJWXOQM-UHFFFAOYSA-N
XLogP1.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate (CID 591773) is methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate is COC(=O)c1c(C)cc(O)c(C=O)c1O.
What is the InChIKey of methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate?
The InChIKey is PXFMUVDLJWXOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3.
What are the key properties of methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate?
methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate has a molecular weight of 210.18 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 591773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).