(7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate

C16H22O8 — CID 18939211

IUPAC(7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate
SMILESCCOC(=O)OOC(C)(C)C#CC#CC(C)(C)OOC(=O)OCC
InChIInChI=1S/C16H22O8/c1-7-19-13(17)21-23-15(3,4)11-9-10-12-16(5,6)24-22-14(18)20-8-2/h7-8H2,1-6H3
InChIKeyQZMVWXJQTANPHY-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.76
Rot. Bonds6

About (7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate

(7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate (PubChem CID 18939211) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate.

Molecular Properties

Compound Name(7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate
PubChem CID18939211
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate
SMILESCCOC(=O)OOC(C)(C)C#CC#CC(C)(C)OOC(=O)OCC
InChIInChI=1S/C16H22O8/c1-7-19-13(17)21-23-15(3,4)11-9-10-12-16(5,6)24-22-14(18)20-8-2/h7-8H2,1-6H3
InChIKeyQZMVWXJQTANPHY-UHFFFAOYSA-N
XLogP2.76
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

magnesium;diethyl carbonate;hydride
CID 173249173
magnesium;ethoxy ethyl carbonate;hydride
CID 173249184
CID 175796855
CID 175796855
(2-ethoxycarbonylperoxy-3,3-dimethylpentan-2-yl) prop-2-eneperoxoate
CID 88526777
acetylene;diethyl carbonate
CID 87073597
ethoxycarbonyl 2,2-diethylbutanoate
CID 174363813
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
diethyl carbonate;ethane-1,2-diol
CID 19764063
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
(2-cyanopropan-2-yldiazenyl) ethyl carbonate
CID 87755922
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655

Frequently Asked Questions

What is the IUPAC name of (7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate?
The IUPAC name of (7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate (CID 18939211) is (7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate.
What is the SMILES notation for (7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate?
The canonical SMILES for (7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate is CCOC(=O)OOC(C)(C)C#CC#CC(C)(C)OOC(=O)OCC.
What is the InChIKey of (7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate?
The InChIKey is QZMVWXJQTANPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-7-19-13(17)21-23-15(3,4)11-9-10-12-16(5,6)24-22-14(18)20-8-2/h7-8H2,1-6H3.
What are the key properties of (7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate?
(7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate has a molecular weight of 342.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxycarbonylperoxy-2,7-dimethylocta-3,5-diyn-2-yl)oxy ethyl carbonate is sourced from PubChem (CID 18939211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).