tert-butyl 2-methyl-3-propanoylbenzoate

C15H20O3 — CID 67707959

IUPACtert-butyl 2-methyl-3-propanoylbenzoate
SMILESCCC(=O)c1cccc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H20O3/c1-6-13(16)11-8-7-9-12(10(11)2)14(17)18-15(3,4)5/h7-9H,6H2,1-5H3
InChIKeyWHJCYXPTRUEKBY-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 2-methyl-3-propanoylbenzoate

tert-butyl 2-methyl-3-propanoylbenzoate (PubChem CID 67707959) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-propanoylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-propanoylbenzoate
PubChem CID67707959
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nametert-butyl 2-methyl-3-propanoylbenzoate
SMILESCCC(=O)c1cccc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H20O3/c1-6-13(16)11-8-7-9-12(10(11)2)14(17)18-15(3,4)5/h7-9H,6H2,1-5H3
InChIKeyWHJCYXPTRUEKBY-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(butylamino)-2-methylbenzoate
CID 151374711
1-(2-methyl-3-sulfanylphenyl)propan-1-one
CID 131052001
tert-butyl 2-ethenyl-3-methylbenzoate
CID 172648999
tert-butyl phenanthrene-4-carboxylate
CID 86199772
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate
CID 54115982
ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
CID 101443525
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-propanoylbenzoate?
The IUPAC name of tert-butyl 2-methyl-3-propanoylbenzoate (CID 67707959) is tert-butyl 2-methyl-3-propanoylbenzoate.
What is the SMILES notation for tert-butyl 2-methyl-3-propanoylbenzoate?
The canonical SMILES for tert-butyl 2-methyl-3-propanoylbenzoate is CCC(=O)c1cccc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 2-methyl-3-propanoylbenzoate?
The InChIKey is WHJCYXPTRUEKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-6-13(16)11-8-7-9-12(10(11)2)14(17)18-15(3,4)5/h7-9H,6H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-3-propanoylbenzoate?
tert-butyl 2-methyl-3-propanoylbenzoate has a molecular weight of 248.32 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-propanoylbenzoate is sourced from PubChem (CID 67707959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).