ethane-1,2-diol;2-methylprop-2-eneperoxoic acid

C6H12O5 — CID 87450882

IUPACethane-1,2-diol;2-methylprop-2-eneperoxoic acid
SMILESC=C(C)C(=O)OO.OCCO
InChIInChI=1S/C4H6O3.C2H6O2/c1-3(2)4(5)7-6;3-1-2-4/h6H,1H2,2H3;3-4H,1-2H2
InChIKeyZMALURAZHTZHRD-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.45
Rot. Bonds2

About ethane-1,2-diol;2-methylprop-2-eneperoxoic acid

ethane-1,2-diol;2-methylprop-2-eneperoxoic acid (PubChem CID 87450882) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is ethane-1,2-diol;2-methylprop-2-eneperoxoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;2-methylprop-2-eneperoxoic acid
PubChem CID87450882
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Nameethane-1,2-diol;2-methylprop-2-eneperoxoic acid
SMILESC=C(C)C(=O)OO.OCCO
InChIInChI=1S/C4H6O3.C2H6O2/c1-3(2)4(5)7-6;3-1-2-4/h6H,1H2,2H3;3-4H,1-2H2
InChIKeyZMALURAZHTZHRD-UHFFFAOYSA-N
XLogP-0.45
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
cyclobutane;2-methylprop-2-eneperoxoic acid
CID 174582061
ethane-1,2-diol;trimethylsilyl 2-methylprop-2-enoate
CID 87381259
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
tetrakis(ethane-1,2-diol);2-methylprop-1-ene
CID 173101980
ethane-1,2-diol;bis(2-methylprop-1-ene)
CID 158620433
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylprop-2-eneperoxoic acid;2-methylprop-2-enoic acid
CID 87881938
(Z)-but-2-enedioic acid;2-hydroxyethyl prop-2-enoate;2-methylprop-2-eneperoxoic acid
CID 159827497
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
2-(2-hydroxyethoxy)ethanol;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174279431
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-methylprop-2-eneperoxoic acid?
The IUPAC name of ethane-1,2-diol;2-methylprop-2-eneperoxoic acid (CID 87450882) is ethane-1,2-diol;2-methylprop-2-eneperoxoic acid.
What is the SMILES notation for ethane-1,2-diol;2-methylprop-2-eneperoxoic acid?
The canonical SMILES for ethane-1,2-diol;2-methylprop-2-eneperoxoic acid is C=C(C)C(=O)OO.OCCO.
What is the InChIKey of ethane-1,2-diol;2-methylprop-2-eneperoxoic acid?
The InChIKey is ZMALURAZHTZHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H6O2/c1-3(2)4(5)7-6;3-1-2-4/h6H,1H2,2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-methylprop-2-eneperoxoic acid?
ethane-1,2-diol;2-methylprop-2-eneperoxoic acid has a molecular weight of 164.16 g/mol, XLogP of -0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-methylprop-2-eneperoxoic acid is sourced from PubChem (CID 87450882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).