methyl 2-methyl-4-phenylbut-2-eneperoxoate

C12H14O3 — CID 173164864

IUPACmethyl 2-methyl-4-phenylbut-2-eneperoxoate
SMILESCOOC(=O)C(C)=CCc1ccccc1
InChIInChI=1S/C12H14O3/c1-10(12(13)15-14-2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyBZGBVOFTZBRUOE-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.28
Rot. Bonds4

About methyl 2-methyl-4-phenylbut-2-eneperoxoate

methyl 2-methyl-4-phenylbut-2-eneperoxoate (PubChem CID 173164864) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 2-methyl-4-phenylbut-2-eneperoxoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-phenylbut-2-eneperoxoate
PubChem CID173164864
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 2-methyl-4-phenylbut-2-eneperoxoate
SMILESCOOC(=O)C(C)=CCc1ccccc1
InChIInChI=1S/C12H14O3/c1-10(12(13)15-14-2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyBZGBVOFTZBRUOE-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173451384
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
3-(4-phenylbut-2-en-2-yloxy)but-2-enylbenzene
CID 141019817
2-phenylethyl 2-methyl-5-phenylpent-2-enoate
CID 174876813
actinium;(Z)-4-phenylbut-2-en-2-ol
CID 22892787
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate
CID 88822258

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-phenylbut-2-eneperoxoate?
The IUPAC name of methyl 2-methyl-4-phenylbut-2-eneperoxoate (CID 173164864) is methyl 2-methyl-4-phenylbut-2-eneperoxoate.
What is the SMILES notation for methyl 2-methyl-4-phenylbut-2-eneperoxoate?
The canonical SMILES for methyl 2-methyl-4-phenylbut-2-eneperoxoate is COOC(=O)C(C)=CCc1ccccc1.
What is the InChIKey of methyl 2-methyl-4-phenylbut-2-eneperoxoate?
The InChIKey is BZGBVOFTZBRUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-10(12(13)15-14-2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-phenylbut-2-eneperoxoate?
methyl 2-methyl-4-phenylbut-2-eneperoxoate has a molecular weight of 206.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-phenylbut-2-eneperoxoate is sourced from PubChem (CID 173164864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).