2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate

C18H32O8 — CID 18986427

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate
SMILESC=C(C)C(=O)OCCOC(=O)CC(C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C18H32O8/c1-13(2)15(20)22-11-10-21-14(19)12-18(9,25-23-16(3,4)5)26-24-17(6,7)8/h1,10-12H2,2-9H3
InChIKeyLVTFHCUNLNJIAO-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.25
Rot. Bonds10

About 2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate

2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate (PubChem CID 18986427) has the molecular formula C18H32O8 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate
PubChem CID18986427
Molecular FormulaC18H32O8
Molecular Weight376.45 g/mol
Exact Mass376.21
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate
SMILESC=C(C)C(=O)OCCOC(=O)CC(C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C18H32O8/c1-13(2)15(20)22-11-10-21-14(19)12-18(9,25-23-16(3,4)5)26-24-17(6,7)8/h1,10-12H2,2-9H3
InChIKeyLVTFHCUNLNJIAO-UHFFFAOYSA-N
XLogP3.25
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate (CID 18986427) is 2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate is C=C(C)C(=O)OCCOC(=O)CC(C)(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate?
The InChIKey is LVTFHCUNLNJIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O8/c1-13(2)15(20)22-11-10-21-14(19)12-18(9,25-23-16(3,4)5)26-24-17(6,7)8/h1,10-12H2,2-9H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate?
2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate has a molecular weight of 376.45 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate is sourced from PubChem (CID 18986427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).