methyl 4-(3-chloropropanoyl)-3-methylbenzoate

C12H13ClO3 — CID 134613629

IUPACmethyl 4-(3-chloropropanoyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)CCCl)c(C)c1
InChIInChI=1S/C12H13ClO3/c1-8-7-9(12(15)16-2)3-4-10(8)11(14)5-6-13/h3-4,7H,5-6H2,1-2H3
InChIKeyGMQGDRVOUHAAAG-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.59
Rot. Bonds4

About methyl 4-(3-chloropropanoyl)-3-methylbenzoate

methyl 4-(3-chloropropanoyl)-3-methylbenzoate (PubChem CID 134613629) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 4-(3-chloropropanoyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-chloropropanoyl)-3-methylbenzoate
PubChem CID134613629
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 4-(3-chloropropanoyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)CCCl)c(C)c1
InChIInChI=1S/C12H13ClO3/c1-8-7-9(12(15)16-2)3-4-10(8)11(14)5-6-13/h3-4,7H,5-6H2,1-2H3
InChIKeyGMQGDRVOUHAAAG-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
methyl 3-amino-4-(3-chloropropanoyl)benzoate
CID 134648540
methyl 4-(6-bromohexanoyl)-3-methylbenzoate
CID 146011228
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 2-amino-5-(3-chloropropanoyl)benzoate
CID 134649714
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloropropanoyl)-3-methylbenzoate?
The IUPAC name of methyl 4-(3-chloropropanoyl)-3-methylbenzoate (CID 134613629) is methyl 4-(3-chloropropanoyl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(3-chloropropanoyl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(3-chloropropanoyl)-3-methylbenzoate is COC(=O)c1ccc(C(=O)CCCl)c(C)c1.
What is the InChIKey of methyl 4-(3-chloropropanoyl)-3-methylbenzoate?
The InChIKey is GMQGDRVOUHAAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8-7-9(12(15)16-2)3-4-10(8)11(14)5-6-13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 4-(3-chloropropanoyl)-3-methylbenzoate?
methyl 4-(3-chloropropanoyl)-3-methylbenzoate has a molecular weight of 240.69 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloropropanoyl)-3-methylbenzoate is sourced from PubChem (CID 134613629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).