[2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate

C13H14O3 — CID 139830692

IUPAC[2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)c1cccc(C)c1
InChIInChI=1S/C13H14O3/c1-9(2)13(15)16-8-12(14)11-6-4-5-10(3)7-11/h4-7H,1,8H2,2-3H3
InChIKeyZMGVEXHXEIWQTG-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.30
Rot. Bonds4

About [2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate

[2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 139830692) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is [2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID139830692
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name[2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)c1cccc(C)c1
InChIInChI=1S/C13H14O3/c1-9(2)13(15)16-8-12(14)11-6-4-5-10(3)7-11/h4-7H,1,8H2,2-3H3
InChIKeyZMGVEXHXEIWQTG-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.30
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

4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
1-(3-methylphenyl)but-3-en-1-one
CID 61380184
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
2-[(3-methylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 164980144
(2-anthracen-9-yl-2-oxoethyl) 2-methylprop-2-enoate
CID 158316032
1-(3-methylphenyl)butan-1-one
CID 4304992
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 123522259
S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
CID 143157663
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate (CID 139830692) is [2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)c1cccc(C)c1.
What is the InChIKey of [2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is ZMGVEXHXEIWQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9(2)13(15)16-8-12(14)11-6-4-5-10(3)7-11/h4-7H,1,8H2,2-3H3.
What are the key properties of [2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate?
[2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 218.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139830692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).