bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate

C17H30O7 — CID 87570357

IUPACbis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate
SMILESC=CC(OOC(C)(C)CC)OC(=O)OC(C=C)OOC(C)(C)CC
InChIInChI=1S/C17H30O7/c1-9-13(21-23-16(5,6)11-3)19-15(18)20-14(10-2)22-24-17(7,8)12-4/h9-10,13-14H,1-2,11-12H2,3-8H3
InChIKeyJKHOODWOVQYZLY-UHFFFAOYSA-N
MW346.42 g/mol
LogP4.44
Rot. Bonds12

About bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate

bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate (PubChem CID 87570357) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate.

Molecular Properties

Compound Namebis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate
PubChem CID87570357
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Namebis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate
SMILESC=CC(OOC(C)(C)CC)OC(=O)OC(C=C)OOC(C)(C)CC
InChIInChI=1S/C17H30O7/c1-9-13(21-23-16(5,6)11-3)19-15(18)20-14(10-2)22-24-17(7,8)12-4/h9-10,13-14H,1-2,11-12H2,3-8H3
InChIKeyJKHOODWOVQYZLY-UHFFFAOYSA-N
XLogP4.44
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate?
The IUPAC name of bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate (CID 87570357) is bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate.
What is the SMILES notation for bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate?
The canonical SMILES for bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate is C=CC(OOC(C)(C)CC)OC(=O)OC(C=C)OOC(C)(C)CC.
What is the InChIKey of bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate?
The InChIKey is JKHOODWOVQYZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O7/c1-9-13(21-23-16(5,6)11-3)19-15(18)20-14(10-2)22-24-17(7,8)12-4/h9-10,13-14H,1-2,11-12H2,3-8H3.
What are the key properties of bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate?
bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate has a molecular weight of 346.42 g/mol, XLogP of 4.44, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-methylbutan-2-ylperoxy)prop-2-enyl] carbonate is sourced from PubChem (CID 87570357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).