propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate

C13H22O7 — CID 88610721

IUPACpropan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate
SMILESC=C(OOC(C)(C)C(C)C)C(=O)OOC(=O)OC(C)C
InChIInChI=1S/C13H22O7/c1-8(2)13(6,7)20-17-10(5)11(14)18-19-12(15)16-9(3)4/h8-9H,5H2,1-4,6-7H3
InChIKeyKWNFLEDQNFPCLZ-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.90
Rot. Bonds6

About propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate

propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate (PubChem CID 88610721) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate.

Molecular Properties

Compound Namepropan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate
PubChem CID88610721
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namepropan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate
SMILESC=C(OOC(C)(C)C(C)C)C(=O)OOC(=O)OC(C)C
InChIInChI=1S/C13H22O7/c1-8(2)13(6,7)20-17-10(5)11(14)18-19-12(15)16-9(3)4/h8-9H,5H2,1-4,6-7H3
InChIKeyKWNFLEDQNFPCLZ-UHFFFAOYSA-N
XLogP2.90
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

carbonoperoxoyloxy propan-2-yl carbonate
CID 146240336
(1-bromo-2-iodopropan-2-yl) propan-2-yl carbonate
CID 87089777
2,3-dimethylbutan-2-yloxy 2-methylpropaneperoxoate
CID 89427724
bis[2,2-bis(2,3-dimethylbutan-2-ylperoxycarbonyloxymethyl)butyl] carbonate
CID 54536843
ethoxy propan-2-yl carbonate
CID 21290921
1-[(2-methylpropan-2-yl)oxyperoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 88597969
1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate
CID 175073229
1-[1-[2-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoyloxy]ethoxy]ethyl carbonate
CID 18372104
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
3-ethylpentan-3-yl propan-2-yl carbonate
CID 173147258
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate?
The IUPAC name of propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate (CID 88610721) is propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate.
What is the SMILES notation for propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate?
The canonical SMILES for propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate is C=C(OOC(C)(C)C(C)C)C(=O)OOC(=O)OC(C)C.
What is the InChIKey of propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate?
The InChIKey is KWNFLEDQNFPCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-8(2)13(6,7)20-17-10(5)11(14)18-19-12(15)16-9(3)4/h8-9H,5H2,1-4,6-7H3.
What are the key properties of propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate?
propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate has a molecular weight of 290.31 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyl 2-(2,3-dimethylbutan-2-ylperoxy)prop-2-eneperoxoate is sourced from PubChem (CID 88610721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).