methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate

C14H18O3 — CID 134387928

IUPACmethyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
SMILESC=C(OCC)c1ccc(C(=O)OC)cc1CC
InChIInChI=1S/C14H18O3/c1-5-11-9-12(14(15)16-4)7-8-13(11)10(3)17-6-2/h7-9H,3,5-6H2,1-2,4H3
InChIKeyJILRWJNTFJFNIN-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.04
Rot. Bonds5

About methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate

methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate (PubChem CID 134387928) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate.

Molecular Properties

Compound Namemethyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
PubChem CID134387928
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
SMILESC=C(OCC)c1ccc(C(=O)OC)cc1CC
InChIInChI=1S/C14H18O3/c1-5-11-9-12(14(15)16-4)7-8-13(11)10(3)17-6-2/h7-9H,3,5-6H2,1-2,4H3
InChIKeyJILRWJNTFJFNIN-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.04
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-methylbenzoate
CID 126751882
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
methyl 6-(1-ethoxyethenyl)pyridine-3-carboxylate
CID 166150412
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134648996
methyl 4-methyl-3-pentylbenzoate
CID 142303739
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
CID 58139250

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate?
The IUPAC name of methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate (CID 134387928) is methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate.
What is the SMILES notation for methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate?
The canonical SMILES for methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate is C=C(OCC)c1ccc(C(=O)OC)cc1CC.
What is the InChIKey of methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate?
The InChIKey is JILRWJNTFJFNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-11-9-12(14(15)16-4)7-8-13(11)10(3)17-6-2/h7-9H,3,5-6H2,1-2,4H3.
What are the key properties of methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate?
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate has a molecular weight of 234.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate is sourced from PubChem (CID 134387928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).