methyl 4-(2-ethylbutanoyl)-3-methylbenzoate

C15H20O3 — CID 146011231

IUPACmethyl 4-(2-ethylbutanoyl)-3-methylbenzoate
SMILESCCC(CC)C(=O)c1ccc(C(=O)OC)cc1C
InChIInChI=1S/C15H20O3/c1-5-11(6-2)14(16)13-8-7-12(9-10(13)3)15(17)18-4/h7-9,11H,5-6H2,1-4H3
InChIKeyDPPXURADXNBODR-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.40
Rot. Bonds5

About methyl 4-(2-ethylbutanoyl)-3-methylbenzoate

methyl 4-(2-ethylbutanoyl)-3-methylbenzoate (PubChem CID 146011231) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 4-(2-ethylbutanoyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-ethylbutanoyl)-3-methylbenzoate
PubChem CID146011231
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 4-(2-ethylbutanoyl)-3-methylbenzoate
SMILESCCC(CC)C(=O)c1ccc(C(=O)OC)cc1C
InChIInChI=1S/C15H20O3/c1-5-11(6-2)14(16)13-8-7-12(9-10(13)3)15(17)18-4/h7-9,11H,5-6H2,1-4H3
InChIKeyDPPXURADXNBODR-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
CID 146011221
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate
CID 129406914

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethylbutanoyl)-3-methylbenzoate?
The IUPAC name of methyl 4-(2-ethylbutanoyl)-3-methylbenzoate (CID 146011231) is methyl 4-(2-ethylbutanoyl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(2-ethylbutanoyl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(2-ethylbutanoyl)-3-methylbenzoate is CCC(CC)C(=O)c1ccc(C(=O)OC)cc1C.
What is the InChIKey of methyl 4-(2-ethylbutanoyl)-3-methylbenzoate?
The InChIKey is DPPXURADXNBODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-11(6-2)14(16)13-8-7-12(9-10(13)3)15(17)18-4/h7-9,11H,5-6H2,1-4H3.
What are the key properties of methyl 4-(2-ethylbutanoyl)-3-methylbenzoate?
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate has a molecular weight of 248.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethylbutanoyl)-3-methylbenzoate is sourced from PubChem (CID 146011231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).