[(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate

C17H18O9 — CID 89488762

IUPAC[(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate
SMILESC=CC(=O)O/C=C\OOCCOC(=O)C(=O)c1ccc(CO)c(CO)c1
InChIInChI=1S/C17H18O9/c1-2-15(20)23-5-7-25-26-8-6-24-17(22)16(21)12-3-4-13(10-18)14(9-12)11-19/h2-5,7,9,18-19H,1,6,8,10-11H2/b7-5-
InChIKeyRCZDTEKKHIDQON-ALCCZGGFSA-N
MW366.32 g/mol
LogP0.55
Rot. Bonds11

About [(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate

[(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate (PubChem CID 89488762) has the molecular formula C17H18O9 and a molecular weight of 366.32 g/mol. Its IUPAC name is [(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate.

Molecular Properties

Compound Name[(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate
PubChem CID89488762
Molecular FormulaC17H18O9
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Name[(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate
SMILESC=CC(=O)O/C=C\OOCCOC(=O)C(=O)c1ccc(CO)c(CO)c1
InChIInChI=1S/C17H18O9/c1-2-15(20)23-5-7-25-26-8-6-24-17(22)16(21)12-3-4-13(10-18)14(9-12)11-19/h2-5,7,9,18-19H,1,6,8,10-11H2/b7-5-
InChIKeyRCZDTEKKHIDQON-ALCCZGGFSA-N
XLogP0.55
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-[2-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate;ethene
CID 161360758
[(Z)-2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] 2-methylprop-2-enoate
CID 89191635
2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl 2-methylprop-2-enoate
CID 72660242
2-ethenoxycarbonyloxyethyl 3-(2-methylidenebut-3-enoyl)benzoate
CID 123434466
2-[2-(2-oxo-2-phenylacetyl)oxyethoxy]ethyl (3E)-3-ethenyl-2-oxohexa-3,5-dienoate
CID 143834320
[5-(4-cyclohexylcyclohexyl)-2-(hydroxymethyl)phenyl]methyl prop-2-enoate
CID 134200800
bis(2-prop-2-enoyloxyethenyl) butanedioate
CID 175454697
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl prop-2-enoate
CID 135130326
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
CID 59502826
2-[5-(2-fluoro-4-phenylphenyl)-2-(hydroxymethyl)phenoxy]ethyl prop-2-enoate
CID 134200809
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
[(Z)-2-[4-[3-amino-4-[4-[(Z)-2-prop-2-enoyloxyethenoxy]phenyl]phenyl]phenoxy]ethenyl] prop-2-enoate
CID 163422530

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate?
The IUPAC name of [(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate (CID 89488762) is [(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate.
What is the SMILES notation for [(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate?
The canonical SMILES for [(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate is C=CC(=O)O/C=C\OOCCOC(=O)C(=O)c1ccc(CO)c(CO)c1.
What is the InChIKey of [(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate?
The InChIKey is RCZDTEKKHIDQON-ALCCZGGFSA-N. The full InChI is InChI=1S/C17H18O9/c1-2-15(20)23-5-7-25-26-8-6-24-17(22)16(21)12-3-4-13(10-18)14(9-12)11-19/h2-5,7,9,18-19H,1,6,8,10-11H2/b7-5-.
What are the key properties of [(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate?
[(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate has a molecular weight of 366.32 g/mol, XLogP of 0.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[2-[2-[3,4-bis(hydroxymethyl)phenyl]-2-oxoacetyl]oxyethylperoxy]ethenyl] prop-2-enoate is sourced from PubChem (CID 89488762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).