[(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene

C19H22O9 — CID 161360758

IUPAC[(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene
SMILESC=C.C=CC(=O)O/C=C\OOCCOC(=O)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H18O9.C2H4/c1-4-15(18)23-7-9-25-26-10-8-24-17(20)16(19)12-5-6-13(21-2)14(11-12)22-3;1-2/h4-7,9,11H,1,8,10H2,2-3H3;1-2H2/b9-7-;
InChIKeyVPDGWTAJWSXVRP-VILQZVERSA-N
MW394.38 g/mol
LogP2.38
Rot. Bonds11

About [(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene

[(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene (PubChem CID 161360758) has the molecular formula C19H22O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene.

Molecular Properties

Compound Name[(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene
PubChem CID161360758
Molecular FormulaC19H22O9
Molecular Weight394.38 g/mol
Exact Mass394.13
IUPAC Name[(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene
SMILESC=C.C=CC(=O)O/C=C\OOCCOC(=O)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H18O9.C2H4/c1-4-15(18)23-7-9-25-26-10-8-24-17(20)16(19)12-5-6-13(21-2)14(11-12)22-3;1-2/h4-7,9,11H,1,8,10H2,2-3H3;1-2H2/b9-7-;
InChIKeyVPDGWTAJWSXVRP-VILQZVERSA-N
XLogP2.38
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate
CID 89488762
2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl 2-methylprop-2-enoate
CID 72660242
[(Z)-2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] 2-methylprop-2-enoate
CID 89191635
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
3-(3,4-dimethoxyphenyl)propyl prop-2-enoate
CID 67718834
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 141296791
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
2-(3,4-dimethoxybenzoyl)prop-2-enyl-dimethylazanium chloride
CID 11000614
1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one
CID 174439802

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene?
The IUPAC name of [(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene (CID 161360758) is [(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene.
What is the SMILES notation for [(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene?
The canonical SMILES for [(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene is C=C.C=CC(=O)O/C=C\OOCCOC(=O)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene?
The InChIKey is VPDGWTAJWSXVRP-VILQZVERSA-N. The full InChI is InChI=1S/C17H18O9.C2H4/c1-4-15(18)23-7-9-25-26-10-8-24-17(20)16(19)12-5-6-13(21-2)14(11-12)22-3;1-2/h4-7,9,11H,1,8,10H2,2-3H3;1-2H2/b9-7-;.
What are the key properties of [(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene?
[(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene has a molecular weight of 394.38 g/mol, XLogP of 2.38, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene is sourced from PubChem (CID 161360758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).