methyl 3-formyl-4-hydroxy-5-methylbenzoate

C10H10O4 — CID 86720771

IUPACmethyl 3-formyl-4-hydroxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(O)c(C=O)c1
InChIInChI=1S/C10H10O4/c1-6-3-7(10(13)14-2)4-8(5-11)9(6)12/h3-5,12H,1-2H3
InChIKeyLIAMCVSKVPDCAT-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.30
Rot. Bonds2

About methyl 3-formyl-4-hydroxy-5-methylbenzoate

methyl 3-formyl-4-hydroxy-5-methylbenzoate (PubChem CID 86720771) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 3-formyl-4-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-formyl-4-hydroxy-5-methylbenzoate
PubChem CID86720771
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Namemethyl 3-formyl-4-hydroxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(O)c(C=O)c1
InChIInChI=1S/C10H10O4/c1-6-3-7(10(13)14-2)4-8(5-11)9(6)12/h3-5,12H,1-2H3
InChIKeyLIAMCVSKVPDCAT-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-hydroxy-5-methylbenzoate?
The IUPAC name of methyl 3-formyl-4-hydroxy-5-methylbenzoate (CID 86720771) is methyl 3-formyl-4-hydroxy-5-methylbenzoate.
What is the SMILES notation for methyl 3-formyl-4-hydroxy-5-methylbenzoate?
The canonical SMILES for methyl 3-formyl-4-hydroxy-5-methylbenzoate is COC(=O)c1cc(C)c(O)c(C=O)c1.
What is the InChIKey of methyl 3-formyl-4-hydroxy-5-methylbenzoate?
The InChIKey is LIAMCVSKVPDCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-6-3-7(10(13)14-2)4-8(5-11)9(6)12/h3-5,12H,1-2H3.
What are the key properties of methyl 3-formyl-4-hydroxy-5-methylbenzoate?
methyl 3-formyl-4-hydroxy-5-methylbenzoate has a molecular weight of 194.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-4-hydroxy-5-methylbenzoate is sourced from PubChem (CID 86720771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).