methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate

C12H14O4 — CID 134494903

IUPACmethyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C(C)C)c(O)c1
InChIInChI=1S/C12H14O4/c1-7(2)11(14)9-5-4-8(6-10(9)13)12(15)16-3/h4-7,13H,1-3H3
InChIKeyCOARYNBBMBBACV-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.02
Rot. Bonds3

About methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate

methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate (PubChem CID 134494903) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
PubChem CID134494903
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C(C)C)c(O)c1
InChIInChI=1S/C12H14O4/c1-7(2)11(14)9-5-4-8(6-10(9)13)12(15)16-3/h4-7,13H,1-3H3
InChIKeyCOARYNBBMBBACV-UHFFFAOYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
3-[4-methoxycarbonyl-2-(2-methylpropanoyl)phenyl]but-2-enoic acid
CID 67796612
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 4-carbamimidoyl-3-hydroxybenzoate
CID 136830223
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
methyl 4-(2-bromopropanoyl)-3-chlorobenzoate
CID 134648606

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate?
The IUPAC name of methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate (CID 134494903) is methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate?
The canonical SMILES for methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate is COC(=O)c1ccc(C(=O)C(C)C)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate?
The InChIKey is COARYNBBMBBACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7(2)11(14)9-5-4-8(6-10(9)13)12(15)16-3/h4-7,13H,1-3H3.
What are the key properties of methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate?
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate has a molecular weight of 222.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate is sourced from PubChem (CID 134494903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).