1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate

C13H20O7 — CID 54564797

IUPAC1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate
SMILESCCC(C)(C)OOC=C(C)C(=O)OC(=O)OC(C)C=O
InChIInChI=1S/C13H20O7/c1-6-13(4,5)20-17-8-9(2)11(15)19-12(16)18-10(3)7-14/h7-8,10H,6H2,1-5H3
InChIKeyZTAVRWUKWNEVNB-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.29
Rot. Bonds7

About 1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate

1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate (PubChem CID 54564797) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate.

Molecular Properties

Compound Name1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate
PubChem CID54564797
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate
SMILESCCC(C)(C)OOC=C(C)C(=O)OC(=O)OC(C)C=O
InChIInChI=1S/C13H20O7/c1-6-13(4,5)20-17-8-9(2)11(15)19-12(16)18-10(3)7-14/h7-8,10H,6H2,1-5H3
InChIKeyZTAVRWUKWNEVNB-UHFFFAOYSA-N
XLogP2.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate?
The IUPAC name of 1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate (CID 54564797) is 1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate.
What is the SMILES notation for 1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate?
The canonical SMILES for 1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate is CCC(C)(C)OOC=C(C)C(=O)OC(=O)OC(C)C=O.
What is the InChIKey of 1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate?
The InChIKey is ZTAVRWUKWNEVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-6-13(4,5)20-17-8-9(2)11(15)19-12(16)18-10(3)7-14/h7-8,10H,6H2,1-5H3.
What are the key properties of 1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate?
1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate has a molecular weight of 288.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate is sourced from PubChem (CID 54564797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).