2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate

C11H18O6 — CID 53438916

IUPAC2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)OOC(C)(C)C
InChIInChI=1S/C11H18O6/c1-8(2)9(12)14-6-7-15-10(13)16-17-11(3,4)5/h1,6-7H2,2-5H3
InChIKeyLLYAMXRMAYTHOH-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.99
Rot. Bonds5

About 2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate

2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate (PubChem CID 53438916) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate
PubChem CID53438916
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)OOC(C)(C)C
InChIInChI=1S/C11H18O6/c1-8(2)9(12)14-6-7-15-10(13)16-17-11(3,4)5/h1,6-7H2,2-5H3
InChIKeyLLYAMXRMAYTHOH-UHFFFAOYSA-N
XLogP1.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate (CID 53438916) is 2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)OOC(C)(C)C.
What is the InChIKey of 2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate?
The InChIKey is LLYAMXRMAYTHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-8(2)9(12)14-6-7-15-10(13)16-17-11(3,4)5/h1,6-7H2,2-5H3.
What are the key properties of 2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate?
2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate has a molecular weight of 246.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxycarbonyloxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 53438916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).