methyl 2-(1-ethoxyethenyl)-5-methylbenzoate

C13H16O3 — CID 90195733

IUPACmethyl 2-(1-ethoxyethenyl)-5-methylbenzoate
SMILESC=C(OCC)c1ccc(C)cc1C(=O)OC
InChIInChI=1S/C13H16O3/c1-5-16-10(3)11-7-6-9(2)8-12(11)13(14)15-4/h6-8H,3,5H2,1-2,4H3
InChIKeyXODUYNNQKRGYGQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.79
Rot. Bonds4

About methyl 2-(1-ethoxyethenyl)-5-methylbenzoate

methyl 2-(1-ethoxyethenyl)-5-methylbenzoate (PubChem CID 90195733) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-(1-ethoxyethenyl)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(1-ethoxyethenyl)-5-methylbenzoate
PubChem CID90195733
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-(1-ethoxyethenyl)-5-methylbenzoate
SMILESC=C(OCC)c1ccc(C)cc1C(=O)OC
InChIInChI=1S/C13H16O3/c1-5-16-10(3)11-7-6-9(2)8-12(11)13(14)15-4/h6-8H,3,5H2,1-2,4H3
InChIKeyXODUYNNQKRGYGQ-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-methylbenzoate
CID 126751882
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate
CID 143093788
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
methyl 2-bromo-5-methylbenzoate
CID 15110996
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
N-[[2-(1-ethoxyethenyl)-4-methylphenyl]methyl]propan-2-amine
CID 165489708

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-ethoxyethenyl)-5-methylbenzoate?
The IUPAC name of methyl 2-(1-ethoxyethenyl)-5-methylbenzoate (CID 90195733) is methyl 2-(1-ethoxyethenyl)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(1-ethoxyethenyl)-5-methylbenzoate?
The canonical SMILES for methyl 2-(1-ethoxyethenyl)-5-methylbenzoate is C=C(OCC)c1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-(1-ethoxyethenyl)-5-methylbenzoate?
The InChIKey is XODUYNNQKRGYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-5-16-10(3)11-7-6-9(2)8-12(11)13(14)15-4/h6-8H,3,5H2,1-2,4H3.
What are the key properties of methyl 2-(1-ethoxyethenyl)-5-methylbenzoate?
methyl 2-(1-ethoxyethenyl)-5-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 2-(1-ethoxyethenyl)-5-methylbenzoate is sourced from PubChem (CID 90195733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).