ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate

C16H32O5 — CID 173344344

IUPACethane-1,2-diol;ethene;methyl prop-2-eneperoxoate
SMILESC=C.C=C.C=C.C=C.C=C.C=CC(=O)OOC.OCCO
InChIInChI=1S/C4H6O3.C2H6O2.5C2H4/c1-3-4(5)7-6-2;3-1-2-4;5*1-2/h3H,1H2,2H3;3-4H,1-2H2;5*1-2H2
InChIKeyAQNUZDGDZNVJNM-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.26
Rot. Bonds3

About ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate

ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate (PubChem CID 173344344) has the molecular formula C16H32O5 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;methyl prop-2-eneperoxoate
PubChem CID173344344
Molecular FormulaC16H32O5
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nameethane-1,2-diol;ethene;methyl prop-2-eneperoxoate
SMILESC=C.C=C.C=C.C=C.C=C.C=CC(=O)OOC.OCCO
InChIInChI=1S/C4H6O3.C2H6O2.5C2H4/c1-3-4(5)7-6-2;3-1-2-4;5*1-2/h3H,1H2,2H3;3-4H,1-2H2;5*1-2H2
InChIKeyAQNUZDGDZNVJNM-UHFFFAOYSA-N
XLogP3.26
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

but-1-ene;methyl prop-2-eneperoxoate
CID 157272796
methyl prop-2-eneperoxoate;methyl prop-2-enoate
CID 158304508
carbamic acid;methyl prop-2-eneperoxoate
CID 160528403
ethane-1,2-diol;prop-2-enoyloxymethyl prop-2-enoate
CID 138520908
ethane-1,2-diol;methyl prop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175208053
ethyl prop-2-eneperoxoate
CID 18352416
2-(2-hydroxyethoxy)ethanol;bis(methyl prop-2-enoate)
CID 160785980
dimethyl (Z)-but-2-enediperoxoate
CID 118352709
bis(methyl prop-2-enoate);propane
CID 160610529
ethane-1,2-diol;ethene;methoxymethane
CID 173052211
dimethyl carbonate;ethane-1,2-diol;ethene
CID 173368401
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate?
The IUPAC name of ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate (CID 173344344) is ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate.
What is the SMILES notation for ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate?
The canonical SMILES for ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate is C=C.C=C.C=C.C=C.C=C.C=CC(=O)OOC.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate?
The InChIKey is AQNUZDGDZNVJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H6O2.5C2H4/c1-3-4(5)7-6-2;3-1-2-4;5*1-2/h3H,1H2,2H3;3-4H,1-2H2;5*1-2H2.
What are the key properties of ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate?
ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate has a molecular weight of 304.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate is sourced from PubChem (CID 173344344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).