carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate

C10H16O7 — CID 173078682

IUPACcarboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate
SMILESCC(=COOC(C)(C)C)C(=O)OCOC(=O)O
InChIInChI=1S/C10H16O7/c1-7(5-16-17-10(2,3)4)8(11)14-6-15-9(12)13/h5H,6H2,1-4H3,(H,12,13)
InChIKeyHJAZQRQKMMESKX-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.83
Rot. Bonds5

About carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate

carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate (PubChem CID 173078682) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate.

Molecular Properties

Compound Namecarboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate
PubChem CID173078682
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Namecarboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate
SMILESCC(=COOC(C)(C)C)C(=O)OCOC(=O)O
InChIInChI=1S/C10H16O7/c1-7(5-16-17-10(2,3)4)8(11)14-6-15-9(12)13/h5H,6H2,1-4H3,(H,12,13)
InChIKeyHJAZQRQKMMESKX-UHFFFAOYSA-N
XLogP1.83
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate?
The IUPAC name of carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate (CID 173078682) is carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate.
What is the SMILES notation for carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate?
The canonical SMILES for carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate is CC(=COOC(C)(C)C)C(=O)OCOC(=O)O.
What is the InChIKey of carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate?
The InChIKey is HJAZQRQKMMESKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7/c1-7(5-16-17-10(2,3)4)8(11)14-6-15-9(12)13/h5H,6H2,1-4H3,(H,12,13).
What are the key properties of carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate?
carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate has a molecular weight of 248.23 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate is sourced from PubChem (CID 173078682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).