methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate

C12H14O4 — CID 165349168

IUPACmethyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(C(C)=O)c1O
InChIInChI=1S/C12H14O4/c1-6-5-9(12(15)16-4)11(14)10(7(6)2)8(3)13/h5,14H,1-4H3
InChIKeyTUJMJCUXAJFZJN-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.00
Rot. Bonds2

About methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate

methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate (PubChem CID 165349168) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate
PubChem CID165349168
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(C(C)=O)c1O
InChIInChI=1S/C12H14O4/c1-6-5-9(12(15)16-4)11(14)10(7(6)2)8(3)13/h5,14H,1-4H3
InChIKeyTUJMJCUXAJFZJN-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
CID 164920115
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone
CID 117278320
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
methyl 3-hydroxy-4-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 12725569
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811
methyl 2-amino-3-chloro-4-hydroxy-5-methylbenzoate
CID 174640737
methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate
CID 84734505
methyl 2,6-dichloro-5-methylpyridine-3-carboxylate
CID 14364375
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
1-(2,3-dimethoxy-5,6-dimethylphenyl)ethanone
CID 117297608
methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate
CID 125468662

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate?
The IUPAC name of methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate (CID 165349168) is methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate.
What is the SMILES notation for methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate?
The canonical SMILES for methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate is COC(=O)c1cc(C)c(C)c(C(C)=O)c1O.
What is the InChIKey of methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate?
The InChIKey is TUJMJCUXAJFZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-5-9(12(15)16-4)11(14)10(7(6)2)8(3)13/h5,14H,1-4H3.
What are the key properties of methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate?
methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate has a molecular weight of 222.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate is sourced from PubChem (CID 165349168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).