methyl 2-(3-oxobutyl)benzoate

C12H14O3 — CID 3237420

IUPACmethyl 2-(3-oxobutyl)benzoate
SMILESCOC(=O)c1ccccc1CCC(C)=O
InChIInChI=1S/C12H14O3/c1-9(13)7-8-10-5-3-4-6-11(10)12(14)15-2/h3-6H,7-8H2,1-2H3
InChIKeyBOLLAGMWXGVAOD-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.99
Rot. Bonds4

About methyl 2-(3-oxobutyl)benzoate

methyl 2-(3-oxobutyl)benzoate (PubChem CID 3237420) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 2-(3-oxobutyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-oxobutyl)benzoate
PubChem CID3237420
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 2-(3-oxobutyl)benzoate
SMILESCOC(=O)c1ccccc1CCC(C)=O
InChIInChI=1S/C12H14O3/c1-9(13)7-8-10-5-3-4-6-11(10)12(14)15-2/h3-6H,7-8H2,1-2H3
InChIKeyBOLLAGMWXGVAOD-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-(3-oxo-3-phenylpropyl)benzoate
CID 122221957
methane;methyl 2-propylbenzoate
CID 167647144
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(4,4-dimethoxybutyl)benzoate
CID 71465760
methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate
CID 86629696
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxobutyl)benzoate?
The IUPAC name of methyl 2-(3-oxobutyl)benzoate (CID 3237420) is methyl 2-(3-oxobutyl)benzoate.
What is the SMILES notation for methyl 2-(3-oxobutyl)benzoate?
The canonical SMILES for methyl 2-(3-oxobutyl)benzoate is COC(=O)c1ccccc1CCC(C)=O.
What is the InChIKey of methyl 2-(3-oxobutyl)benzoate?
The InChIKey is BOLLAGMWXGVAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)7-8-10-5-3-4-6-11(10)12(14)15-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-(3-oxobutyl)benzoate?
methyl 2-(3-oxobutyl)benzoate has a molecular weight of 206.24 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxobutyl)benzoate is sourced from PubChem (CID 3237420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).