methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate

C14H16O3 — CID 146011221

IUPACmethyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C=C(C)C)c(C)c1
InChIInChI=1S/C14H16O3/c1-9(2)7-13(15)12-6-5-11(8-10(12)3)14(16)17-4/h5-8H,1-4H3
InChIKeyRVAXCNZKQCCTMS-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.93
Rot. Bonds3

About methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate

methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate (PubChem CID 146011221) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
PubChem CID146011221
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C=C(C)C)c(C)c1
InChIInChI=1S/C14H16O3/c1-9(2)7-13(15)12-6-5-11(8-10(12)3)14(16)17-4/h5-8H,1-4H3
InChIKeyRVAXCNZKQCCTMS-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate
CID 10354719
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate
CID 802091
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
ethane;4-methoxycarbonylphthalic acid
CID 143938031

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate?
The IUPAC name of methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate (CID 146011221) is methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate?
The canonical SMILES for methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate is COC(=O)c1ccc(C(=O)C=C(C)C)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate?
The InChIKey is RVAXCNZKQCCTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(2)7-13(15)12-6-5-11(8-10(12)3)14(16)17-4/h5-8H,1-4H3.
What are the key properties of methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate?
methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate is sourced from PubChem (CID 146011221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).