ethene;4-methoxycarbonylbenzenecarboperoxoic acid

C11H12O5 — CID 87669855

IUPACethene;4-methoxycarbonylbenzenecarboperoxoic acid
SMILESC=C.COC(=O)c1ccc(C(=O)OO)cc1
InChIInChI=1S/C9H8O5.C2H4/c1-13-8(10)6-2-4-7(5-3-6)9(11)14-12;1-2/h2-5,12H,1H3;1-2H2
InChIKeyVJVASXWHPAKXHK-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.91
Rot. Bonds2

About ethene;4-methoxycarbonylbenzenecarboperoxoic acid

ethene;4-methoxycarbonylbenzenecarboperoxoic acid (PubChem CID 87669855) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethene;4-methoxycarbonylbenzenecarboperoxoic acid.

Molecular Properties

Compound Nameethene;4-methoxycarbonylbenzenecarboperoxoic acid
PubChem CID87669855
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Nameethene;4-methoxycarbonylbenzenecarboperoxoic acid
SMILESC=C.COC(=O)c1ccc(C(=O)OO)cc1
InChIInChI=1S/C9H8O5.C2H4/c1-13-8(10)6-2-4-7(5-3-6)9(11)14-12;1-2/h2-5,12H,1H3;1-2H2
InChIKeyVJVASXWHPAKXHK-UHFFFAOYSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 170307924
CID 170307924
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
CID 67391169
CID 67391169
CID 131861804
CID 131861804
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
methyl 4-(2,2-dimethoxyacetyl)benzoate
CID 22033777
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709

Frequently Asked Questions

What is the IUPAC name of ethene;4-methoxycarbonylbenzenecarboperoxoic acid?
The IUPAC name of ethene;4-methoxycarbonylbenzenecarboperoxoic acid (CID 87669855) is ethene;4-methoxycarbonylbenzenecarboperoxoic acid.
What is the SMILES notation for ethene;4-methoxycarbonylbenzenecarboperoxoic acid?
The canonical SMILES for ethene;4-methoxycarbonylbenzenecarboperoxoic acid is C=C.COC(=O)c1ccc(C(=O)OO)cc1.
What is the InChIKey of ethene;4-methoxycarbonylbenzenecarboperoxoic acid?
The InChIKey is VJVASXWHPAKXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5.C2H4/c1-13-8(10)6-2-4-7(5-3-6)9(11)14-12;1-2/h2-5,12H,1H3;1-2H2.
What are the key properties of ethene;4-methoxycarbonylbenzenecarboperoxoic acid?
ethene;4-methoxycarbonylbenzenecarboperoxoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;4-methoxycarbonylbenzenecarboperoxoic acid is sourced from PubChem (CID 87669855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).