methyl 5-acetyl-4-hydroxy-2-methylbenzoate

C11H12O4 — CID 13227613

IUPACmethyl 5-acetyl-4-hydroxy-2-methylbenzoate
SMILESCOC(=O)c1cc(C(C)=O)c(O)cc1C
InChIInChI=1S/C11H12O4/c1-6-4-10(13)9(7(2)12)5-8(6)11(14)15-3/h4-5,13H,1-3H3
InChIKeyDVFMSEJICTYNRS-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.69
Rot. Bonds2

About methyl 5-acetyl-4-hydroxy-2-methylbenzoate

methyl 5-acetyl-4-hydroxy-2-methylbenzoate (PubChem CID 13227613) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 5-acetyl-4-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-hydroxy-2-methylbenzoate
PubChem CID13227613
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 5-acetyl-4-hydroxy-2-methylbenzoate
SMILESCOC(=O)c1cc(C(C)=O)c(O)cc1C
InChIInChI=1S/C11H12O4/c1-6-4-10(13)9(7(2)12)5-8(6)11(14)15-3/h4-5,13H,1-3H3
InChIKeyDVFMSEJICTYNRS-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-2-methyl-5-propanoylbenzoate
CID 13315616
methyl 5-acetyl-2-fluoro-4-hydroxybenzoate
CID 169443654
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
methyl 8-hydroxy-5-methylnaphthalene-2-carboxylate
CID 177113788
methyl 4-hydroxy-2-methyl-5-(2-trimethylsilylethynyl)benzoate
CID 154006056
methyl 4-[(4-acetylphenyl)diazenyl]-2-hydroxybenzoate
CID 142112506
1-(5-ethyl-2-hydroxy-4-methylphenyl)ethanone
CID 22089064
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-hydroxy-2-methylbenzoate?
The IUPAC name of methyl 5-acetyl-4-hydroxy-2-methylbenzoate (CID 13227613) is methyl 5-acetyl-4-hydroxy-2-methylbenzoate.
What is the SMILES notation for methyl 5-acetyl-4-hydroxy-2-methylbenzoate?
The canonical SMILES for methyl 5-acetyl-4-hydroxy-2-methylbenzoate is COC(=O)c1cc(C(C)=O)c(O)cc1C.
What is the InChIKey of methyl 5-acetyl-4-hydroxy-2-methylbenzoate?
The InChIKey is DVFMSEJICTYNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6-4-10(13)9(7(2)12)5-8(6)11(14)15-3/h4-5,13H,1-3H3.
What are the key properties of methyl 5-acetyl-4-hydroxy-2-methylbenzoate?
methyl 5-acetyl-4-hydroxy-2-methylbenzoate has a molecular weight of 208.21 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-hydroxy-2-methylbenzoate is sourced from PubChem (CID 13227613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).