methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate

C11H12O4 — CID 87945144

IUPACmethyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
SMILESCOOC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C11H12O4/c1-13-10-6-3-9(4-7-10)5-8-11(12)15-14-2/h3-8H,1-2H3
InChIKeyFVAHETAFPLVKEE-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.81
Rot. Bonds4

About methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate

methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate (PubChem CID 87945144) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
PubChem CID87945144
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
SMILESCOOC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C11H12O4/c1-13-10-6-3-9(4-7-10)5-8-11(12)15-14-2/h3-8H,1-2H3
InChIKeyFVAHETAFPLVKEE-UHFFFAOYSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 142376827
2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid
CID 87791629
methyl 3-[4-(hydroxymethyl)phenyl]prop-2-eneperoxoate
CID 89277530
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate?
The IUPAC name of methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate (CID 87945144) is methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate?
The canonical SMILES for methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate is COOC(=O)C=Cc1ccc(OC)cc1.
What is the InChIKey of methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate?
The InChIKey is FVAHETAFPLVKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-13-10-6-3-9(4-7-10)5-8-11(12)15-14-2/h3-8H,1-2H3.
What are the key properties of methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate?
methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate has a molecular weight of 208.21 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate is sourced from PubChem (CID 87945144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).