dimethyl (Z)-but-2-enediperoxoate

C6H8O6 — CID 118352709

IUPACdimethyl (Z)-but-2-enediperoxoate
SMILESCOOC(=O)/C=C\C(=O)OOC
InChIInChI=1S/C6H8O6/c1-9-11-5(7)3-4-6(8)12-10-2/h3-4H,1-2H3/b4-3-
InChIKeyJQZUQERGTSSXJG-ARJAWSKDSA-N
MW176.12 g/mol
LogP-0.25
Rot. Bonds4

About dimethyl (Z)-but-2-enediperoxoate

dimethyl (Z)-but-2-enediperoxoate (PubChem CID 118352709) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is dimethyl (Z)-but-2-enediperoxoate.

Molecular Properties

Compound Namedimethyl (Z)-but-2-enediperoxoate
PubChem CID118352709
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Namedimethyl (Z)-but-2-enediperoxoate
SMILESCOOC(=O)/C=C\C(=O)OOC
InChIInChI=1S/C6H8O6/c1-9-11-5(7)3-4-6(8)12-10-2/h3-4H,1-2H3/b4-3-
InChIKeyJQZUQERGTSSXJG-ARJAWSKDSA-N
XLogP-0.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze dimethyl (Z)-but-2-enediperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl prop-2-eneperoxoate;methyl prop-2-enoate
CID 158304508
CID 160615105
CID 160615105
methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144
carbamic acid;methyl prop-2-eneperoxoate
CID 160528403
methyl 3-[4-(hydroxymethyl)phenyl]prop-2-eneperoxoate
CID 89277530
ditert-butyl (Z)-but-2-enediperoxoate
CID 14454683
ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate
CID 173344344
but-1-ene;methyl prop-2-eneperoxoate
CID 157272796
methoxy hydrogen carbonate
CID 19018247
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
λ2-plumbane;methyl ethaneperoxoate
CID 173188596
methane;methyl ethaneperoxoate
CID 158693501

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-but-2-enediperoxoate?
The IUPAC name of dimethyl (Z)-but-2-enediperoxoate (CID 118352709) is dimethyl (Z)-but-2-enediperoxoate.
What is the SMILES notation for dimethyl (Z)-but-2-enediperoxoate?
The canonical SMILES for dimethyl (Z)-but-2-enediperoxoate is COOC(=O)/C=C\C(=O)OOC.
What is the InChIKey of dimethyl (Z)-but-2-enediperoxoate?
The InChIKey is JQZUQERGTSSXJG-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8O6/c1-9-11-5(7)3-4-6(8)12-10-2/h3-4H,1-2H3/b4-3-.
What are the key properties of dimethyl (Z)-but-2-enediperoxoate?
dimethyl (Z)-but-2-enediperoxoate has a molecular weight of 176.12 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-but-2-enediperoxoate is sourced from PubChem (CID 118352709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).