methyl 3-(2-methylprop-2-enoyl)benzoate

C12H12O3 — CID 146011014

IUPACmethyl 3-(2-methylprop-2-enoyl)benzoate
SMILESC=C(C)C(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C12H12O3/c1-8(2)11(13)9-5-4-6-10(7-9)12(14)15-3/h4-7H,1H2,2-3H3
InChIKeyHKGBWPIMLJXHEV-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.23
Rot. Bonds3

About methyl 3-(2-methylprop-2-enoyl)benzoate

methyl 3-(2-methylprop-2-enoyl)benzoate (PubChem CID 146011014) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 3-(2-methylprop-2-enoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylprop-2-enoyl)benzoate
PubChem CID146011014
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 3-(2-methylprop-2-enoyl)benzoate
SMILESC=C(C)C(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C12H12O3/c1-8(2)11(13)9-5-4-6-10(7-9)12(14)15-3/h4-7H,1H2,2-3H3
InChIKeyHKGBWPIMLJXHEV-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.23
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 benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-acetylbenzoate
CID 15094405
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
2-(3-methoxycarbonylphenyl)prop-2-enoic acid
CID 57302552
1-(3-fluorophenyl)-2-methylprop-2-en-1-one
CID 11159505
methyl 3-methoxycarbothioylbenzoate
CID 141161922
CID 59716384
CID 59716384
methyl 3-fluorobenzoate
CID 521184
[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
CID 6347246
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylprop-2-enoyl)benzoate?
The IUPAC name of methyl 3-(2-methylprop-2-enoyl)benzoate (CID 146011014) is methyl 3-(2-methylprop-2-enoyl)benzoate.
What is the SMILES notation for methyl 3-(2-methylprop-2-enoyl)benzoate?
The canonical SMILES for methyl 3-(2-methylprop-2-enoyl)benzoate is C=C(C)C(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-methylprop-2-enoyl)benzoate?
The InChIKey is HKGBWPIMLJXHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(2)11(13)9-5-4-6-10(7-9)12(14)15-3/h4-7H,1H2,2-3H3.
What are the key properties of methyl 3-(2-methylprop-2-enoyl)benzoate?
methyl 3-(2-methylprop-2-enoyl)benzoate has a molecular weight of 204.22 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylprop-2-enoyl)benzoate is sourced from PubChem (CID 146011014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).