methyl 4-(1-ethoxyethenyl)-2-methylbenzoate

C13H16O3 — CID 126751882

IUPACmethyl 4-(1-ethoxyethenyl)-2-methylbenzoate
SMILESC=C(OCC)c1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C13H16O3/c1-5-16-10(3)11-6-7-12(9(2)8-11)13(14)15-4/h6-8H,3,5H2,1-2,4H3
InChIKeyDLGOWNGRBUKOJH-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.79
Rot. Bonds4

About methyl 4-(1-ethoxyethenyl)-2-methylbenzoate

methyl 4-(1-ethoxyethenyl)-2-methylbenzoate (PubChem CID 126751882) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 4-(1-ethoxyethenyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(1-ethoxyethenyl)-2-methylbenzoate
PubChem CID126751882
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 4-(1-ethoxyethenyl)-2-methylbenzoate
SMILESC=C(OCC)c1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C13H16O3/c1-5-16-10(3)11-6-7-12(9(2)8-11)13(14)15-4/h6-8H,3,5H2,1-2,4H3
InChIKeyDLGOWNGRBUKOJH-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
4-(1-ethoxyethenyl)-2-methylbenzaldehyde
CID 165464343
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
methyl 6-(1-ethoxyethenyl)pyridine-3-carboxylate
CID 166150412

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-ethoxyethenyl)-2-methylbenzoate?
The IUPAC name of methyl 4-(1-ethoxyethenyl)-2-methylbenzoate (CID 126751882) is methyl 4-(1-ethoxyethenyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(1-ethoxyethenyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-(1-ethoxyethenyl)-2-methylbenzoate is C=C(OCC)c1ccc(C(=O)OC)c(C)c1.
What is the InChIKey of methyl 4-(1-ethoxyethenyl)-2-methylbenzoate?
The InChIKey is DLGOWNGRBUKOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-5-16-10(3)11-6-7-12(9(2)8-11)13(14)15-4/h6-8H,3,5H2,1-2,4H3.
What are the key properties of methyl 4-(1-ethoxyethenyl)-2-methylbenzoate?
methyl 4-(1-ethoxyethenyl)-2-methylbenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethoxyethenyl)-2-methylbenzoate is sourced from PubChem (CID 126751882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).