methyl 2-(2,3,4-trimethylbenzoyl)butanoate

C15H20O3 — CID 116923635

IUPACmethyl 2-(2,3,4-trimethylbenzoyl)butanoate
SMILESCCC(C(=O)OC)C(=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C15H20O3/c1-6-12(15(17)18-5)14(16)13-8-7-9(2)10(3)11(13)4/h7-8,12H,6H2,1-5H3
InChIKeyKOPAKCVYBBTLAH-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.99
Rot. Bonds4

About methyl 2-(2,3,4-trimethylbenzoyl)butanoate

methyl 2-(2,3,4-trimethylbenzoyl)butanoate (PubChem CID 116923635) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-(2,3,4-trimethylbenzoyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2,3,4-trimethylbenzoyl)butanoate
PubChem CID116923635
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-(2,3,4-trimethylbenzoyl)butanoate
SMILESCCC(C(=O)OC)C(=O)c1ccc(C)c(C)c1C
InChIInChI=1S/C15H20O3/c1-6-12(15(17)18-5)14(16)13-8-7-9(2)10(3)11(13)4/h7-8,12H,6H2,1-5H3
InChIKeyKOPAKCVYBBTLAH-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxy-2,3-dimethylbenzoyl)butanoate
CID 116923616
methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate
CID 116923633
methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate
CID 116923588
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
1-(2,3,4-trimethylphenyl)propan-1-one
CID 19901190
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
methyl 2-(2-methoxy-3,4-dimethylphenyl)butanoate
CID 103434208
2,3,4-trimethylbenzamide;hydrochloride
CID 67157686
1-(2,3,4-trimethylphenyl)ethanone
CID 590291
methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 115187857
ethyl 2-(6-ethoxycarbonyl-2,3-dimethylphenyl)-3,4-dimethylbenzoate
CID 12546776

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,4-trimethylbenzoyl)butanoate?
The IUPAC name of methyl 2-(2,3,4-trimethylbenzoyl)butanoate (CID 116923635) is methyl 2-(2,3,4-trimethylbenzoyl)butanoate.
What is the SMILES notation for methyl 2-(2,3,4-trimethylbenzoyl)butanoate?
The canonical SMILES for methyl 2-(2,3,4-trimethylbenzoyl)butanoate is CCC(C(=O)OC)C(=O)c1ccc(C)c(C)c1C.
What is the InChIKey of methyl 2-(2,3,4-trimethylbenzoyl)butanoate?
The InChIKey is KOPAKCVYBBTLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-6-12(15(17)18-5)14(16)13-8-7-9(2)10(3)11(13)4/h7-8,12H,6H2,1-5H3.
What are the key properties of methyl 2-(2,3,4-trimethylbenzoyl)butanoate?
methyl 2-(2,3,4-trimethylbenzoyl)butanoate has a molecular weight of 248.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,4-trimethylbenzoyl)butanoate is sourced from PubChem (CID 116923635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).