methyl 2-hydroxy-3-(hydroxymethyl)benzoate

C9H10O4 — CID 54246985

IUPACmethyl 2-hydroxy-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cccc(CO)c1O
InChIInChI=1S/C9H10O4/c1-13-9(12)7-4-2-3-6(5-10)8(7)11/h2-4,10-11H,5H2,1H3
InChIKeyTZSFOIMZZHIZLS-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.67
Rot. Bonds2

About methyl 2-hydroxy-3-(hydroxymethyl)benzoate

methyl 2-hydroxy-3-(hydroxymethyl)benzoate (PubChem CID 54246985) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(hydroxymethyl)benzoate
PubChem CID54246985
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl 2-hydroxy-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cccc(CO)c1O
InChIInChI=1S/C9H10O4/c1-13-9(12)7-4-2-3-6(5-10)8(7)11/h2-4,10-11H,5H2,1H3
InChIKeyTZSFOIMZZHIZLS-UHFFFAOYSA-N
XLogP0.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-3-(2-methylpropyl)benzoate
CID 16754220
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212
methyl 2-hydroxy-3-(3-phenylpropyl)benzoate
CID 16754223
methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate
CID 142678994
methyl 2-hydroxy-3-(piperidin-4-ylmethyl)benzoate
CID 118948751
methyl 3-[(2,2-diphenylacetyl)amino]-2-hydroxybenzoate
CID 108768055
methyl 2-hydroxy-3-[2-(hydroxymethyl)pyrrol-1-yl]benzoate
CID 18945223
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
methyl 2-hydroxy-3-isocyanobenzoate
CID 87280860
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(hydroxymethyl)benzoate?
The IUPAC name of methyl 2-hydroxy-3-(hydroxymethyl)benzoate (CID 54246985) is methyl 2-hydroxy-3-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 2-hydroxy-3-(hydroxymethyl)benzoate is COC(=O)c1cccc(CO)c1O.
What is the InChIKey of methyl 2-hydroxy-3-(hydroxymethyl)benzoate?
The InChIKey is TZSFOIMZZHIZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-13-9(12)7-4-2-3-6(5-10)8(7)11/h2-4,10-11H,5H2,1H3.
What are the key properties of methyl 2-hydroxy-3-(hydroxymethyl)benzoate?
methyl 2-hydroxy-3-(hydroxymethyl)benzoate has a molecular weight of 182.17 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 54246985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).