bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate

C19H34O9 — CID 88640311

IUPACbis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate
SMILESC=CCOCC(OOC(C)(C)C)OC(=O)OC(COCC=C)OOC(C)(C)C
InChIInChI=1S/C19H34O9/c1-9-11-21-13-15(25-27-18(3,4)5)23-17(20)24-16(14-22-12-10-2)26-28-19(6,7)8/h9-10,15-16H,1-2,11-14H2,3-8H3
InChIKeyCPYNSVVKZRXZFC-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.69
Rot. Bonds14

About bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate

bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate (PubChem CID 88640311) has the molecular formula C19H34O9 and a molecular weight of 406.47 g/mol. Its IUPAC name is bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate.

Molecular Properties

Compound Namebis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate
PubChem CID88640311
Molecular FormulaC19H34O9
Molecular Weight406.47 g/mol
Exact Mass406.22
IUPAC Namebis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate
SMILESC=CCOCC(OOC(C)(C)C)OC(=O)OC(COCC=C)OOC(C)(C)C
InChIInChI=1S/C19H34O9/c1-9-11-21-13-15(25-27-18(3,4)5)23-17(20)24-16(14-22-12-10-2)26-28-19(6,7)8/h9-10,15-16H,1-2,11-14H2,3-8H3
InChIKeyCPYNSVVKZRXZFC-UHFFFAOYSA-N
XLogP3.69
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Tert-butylperoxy 1-prop-2-enoxyethyl carbonate
CID 18329150
(2-Tert-butylperoxy-2-methylpropyl) prop-2-enyl carbonate
CID 21808504
2-Methylbutan-2-ylperoxy 2-prop-2-enoxyethyl carbonate
CID 53723492
(1-Tert-butylperoxy-2-prop-2-enoxypropan-2-yl) hydrogen carbonate
CID 53861452
(1-Tert-butylperoxy-2-prop-2-enoxyethyl) hydrogen carbonate
CID 53879256
Tert-butyl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate
CID 53892838
[1-(2-Methylbutan-2-ylperoxy)-2-prop-2-enoxyethyl] hydrogen carbonate
CID 53895702
Tert-butyl (3-prop-2-enoxydioxetan-3-yl) carbonate
CID 54096496
2-Methylbutan-2-yl (3-methyl-4-prop-2-enoxydioxetan-3-yl) carbonate
CID 54097383
Tert-butylperoxy 2-prop-2-enoxyethyl carbonate
CID 54119211
Bis(1-tert-butylperoxyprop-2-enyl) carbonate
CID 87111977
Bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate
CID 87570357

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate?
The IUPAC name of bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate (CID 88640311) is bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate.
What is the SMILES notation for bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate?
The canonical SMILES for bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate is C=CCOCC(OOC(C)(C)C)OC(=O)OC(COCC=C)OOC(C)(C)C.
What is the InChIKey of bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate?
The InChIKey is CPYNSVVKZRXZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O9/c1-9-11-21-13-15(25-27-18(3,4)5)23-17(20)24-16(14-22-12-10-2)26-28-19(6,7)8/h9-10,15-16H,1-2,11-14H2,3-8H3.
What are the key properties of bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate?
bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate has a molecular weight of 406.47 g/mol, XLogP of 3.69, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butylperoxy-2-prop-2-enoxyethyl) carbonate is sourced from PubChem (CID 88640311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).