2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate

C15H26O8 — CID 159820544

IUPAC2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate
SMILESCCCC(C)(C)OOC=C(C)C(=O)OOC(=O)OCCOCC
InChIInChI=1S/C15H26O8/c1-6-8-15(4,5)23-20-11-12(3)13(16)21-22-14(17)19-10-9-18-7-2/h11H,6-10H2,1-5H3
InChIKeyNMEHJNKKFQQGEA-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.07
Rot. Bonds10

About 2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate

2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate (PubChem CID 159820544) has the molecular formula C15H26O8 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate.

Molecular Properties

Compound Name2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate
PubChem CID159820544
Molecular FormulaC15H26O8
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate
SMILESCCCC(C)(C)OOC=C(C)C(=O)OOC(=O)OCCOCC
InChIInChI=1S/C15H26O8/c1-6-8-15(4,5)23-20-11-12(3)13(16)21-22-14(17)19-10-9-18-7-2/h11H,6-10H2,1-5H3
InChIKeyNMEHJNKKFQQGEA-UHFFFAOYSA-N
XLogP3.07
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

carbonic acid;2-ethoxyethoxycarbonyloxy 2-ethoxyethyl carbonate
CID 159000036
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
bis[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl] carbonate
CID 123756469
(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)oxy 2-[2-(5-tert-butylperoxy-2,5-dimethylhexan-2-yl)peroxycarbonyloxyethoxy]ethyl carbonate
CID 18913350
2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate
CID 139746819
2-(2-ethoxyethoxy)ethyl acetate;2-(2-propoxyethoxy)ethyl acetate
CID 162060487
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
CID 54007656
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
2-ethoxyethyl 2-methylpent-2-eneperoxoate
CID 173004745
2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl methyl carbonate
CID 87247613
1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate
CID 54564797
1-ethoxy-2-(2-ethoxyethoxy)ethane;2-methoxyethyl acetate
CID 159055885

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate?
The IUPAC name of 2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate (CID 159820544) is 2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate.
What is the SMILES notation for 2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate?
The canonical SMILES for 2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate is CCCC(C)(C)OOC=C(C)C(=O)OOC(=O)OCCOCC.
What is the InChIKey of 2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate?
The InChIKey is NMEHJNKKFQQGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O8/c1-6-8-15(4,5)23-20-11-12(3)13(16)21-22-14(17)19-10-9-18-7-2/h11H,6-10H2,1-5H3.
What are the key properties of 2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate?
2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate has a molecular weight of 334.37 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate is sourced from PubChem (CID 159820544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).