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

C13H16O3 — CID 173451384

IUPACethyl 2-methyl-4-phenylbut-2-eneperoxoate
SMILESCCOOC(=O)C(C)=CCc1ccccc1
InChIInChI=1S/C13H16O3/c1-3-15-16-13(14)11(2)9-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyUJBLRTLHJRAQNI-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.67
Rot. Bonds5

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

ethyl 2-methyl-4-phenylbut-2-eneperoxoate (PubChem CID 173451384) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 2-methyl-4-phenylbut-2-eneperoxoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-phenylbut-2-eneperoxoate
PubChem CID173451384
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 2-methyl-4-phenylbut-2-eneperoxoate
SMILESCCOOC(=O)C(C)=CCc1ccccc1
InChIInChI=1S/C13H16O3/c1-3-15-16-13(14)11(2)9-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyUJBLRTLHJRAQNI-UHFFFAOYSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.67
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

methyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173164864
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
2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate
CID 88822258
benzyl 2-ethoxybut-2-eneperoxoate
CID 170172905
3,3-diethoxyprop-2-enylbenzene
CID 68782187
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
3-(4-phenylbut-2-en-2-yloxy)but-2-enylbenzene
CID 141019817
actinium;(Z)-4-phenylbut-2-en-2-ol
CID 22892787
ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate
CID 177411862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-phenylbut-2-eneperoxoate?
The IUPAC name of ethyl 2-methyl-4-phenylbut-2-eneperoxoate (CID 173451384) is ethyl 2-methyl-4-phenylbut-2-eneperoxoate.
What is the SMILES notation for ethyl 2-methyl-4-phenylbut-2-eneperoxoate?
The canonical SMILES for ethyl 2-methyl-4-phenylbut-2-eneperoxoate is CCOOC(=O)C(C)=CCc1ccccc1.
What is the InChIKey of ethyl 2-methyl-4-phenylbut-2-eneperoxoate?
The InChIKey is UJBLRTLHJRAQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-15-16-13(14)11(2)9-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-phenylbut-2-eneperoxoate?
ethyl 2-methyl-4-phenylbut-2-eneperoxoate has a molecular weight of 220.27 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-phenylbut-2-eneperoxoate is sourced from PubChem (CID 173451384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).