methyl 3-acetyl-2-ethenylbenzoate

C12H12O3 — CID 162146545

IUPACmethyl 3-acetyl-2-ethenylbenzoate
SMILESC=Cc1c(C(C)=O)cccc1C(=O)OC
InChIInChI=1S/C12H12O3/c1-4-9-10(8(2)13)6-5-7-11(9)12(14)15-3/h4-7H,1H2,2-3H3
InChIKeyARNYGBLMGRESNF-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.32
Rot. Bonds3

About methyl 3-acetyl-2-ethenylbenzoate

methyl 3-acetyl-2-ethenylbenzoate (PubChem CID 162146545) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 3-acetyl-2-ethenylbenzoate.

Molecular Properties

Compound Namemethyl 3-acetyl-2-ethenylbenzoate
PubChem CID162146545
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 3-acetyl-2-ethenylbenzoate
SMILESC=Cc1c(C(C)=O)cccc1C(=O)OC
InChIInChI=1S/C12H12O3/c1-4-9-10(8(2)13)6-5-7-11(9)12(14)15-3/h4-7H,1H2,2-3H3
InChIKeyARNYGBLMGRESNF-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-ethenyl-3-(hydroxymethyl)phenyl]ethanone
CID 161129842
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-bromo-2-ethenyl-3-fluorobenzoate
CID 163372057
2-ethenylbenzene-1,3-dicarboxylic acid
CID 141248980
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-ethenylbenzoate;prop-2-enoic acid
CID 175189023
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-ethenoxybenzoate
CID 66368826
methyl 2-formyl-3-propoxybenzoate
CID 170129671
tert-butyl 2-ethenyl-3-methylbenzoate
CID 172648999
(3-carbonochloridoyl-2-ethenylphenyl) acetate
CID 153225829
methyl 2-hydroxy-3-[(Z)-pent-2-en-2-yl]benzoate
CID 143966342

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-2-ethenylbenzoate?
The IUPAC name of methyl 3-acetyl-2-ethenylbenzoate (CID 162146545) is methyl 3-acetyl-2-ethenylbenzoate.
What is the SMILES notation for methyl 3-acetyl-2-ethenylbenzoate?
The canonical SMILES for methyl 3-acetyl-2-ethenylbenzoate is C=Cc1c(C(C)=O)cccc1C(=O)OC.
What is the InChIKey of methyl 3-acetyl-2-ethenylbenzoate?
The InChIKey is ARNYGBLMGRESNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-4-9-10(8(2)13)6-5-7-11(9)12(14)15-3/h4-7H,1H2,2-3H3.
What are the key properties of methyl 3-acetyl-2-ethenylbenzoate?
methyl 3-acetyl-2-ethenylbenzoate has a molecular weight of 204.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-2-ethenylbenzoate is sourced from PubChem (CID 162146545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).