ethyl 3-tert-butylperoxy-2-methylidenebutanoate

C11H20O4 — CID 14979661

IUPACethyl 3-tert-butylperoxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(C)(C)C
InChIInChI=1S/C11H20O4/c1-7-13-10(12)8(2)9(3)14-15-11(4,5)6/h9H,2,7H2,1,3-6H3
InChIKeyHLKXGGMVCMYRDW-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.24
Rot. Bonds5

About ethyl 3-tert-butylperoxy-2-methylidenebutanoate

ethyl 3-tert-butylperoxy-2-methylidenebutanoate (PubChem CID 14979661) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 3-tert-butylperoxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-tert-butylperoxy-2-methylidenebutanoate
PubChem CID14979661
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 3-tert-butylperoxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(C)(C)C
InChIInChI=1S/C11H20O4/c1-7-13-10(12)8(2)9(3)14-15-11(4,5)6/h9H,2,7H2,1,3-6H3
InChIKeyHLKXGGMVCMYRDW-UHFFFAOYSA-N
XLogP2.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 3-tert-butylperoxy-2-methylidenebutanoate?
The IUPAC name of ethyl 3-tert-butylperoxy-2-methylidenebutanoate (CID 14979661) is ethyl 3-tert-butylperoxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-tert-butylperoxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-tert-butylperoxy-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OOC(C)(C)C.
What is the InChIKey of ethyl 3-tert-butylperoxy-2-methylidenebutanoate?
The InChIKey is HLKXGGMVCMYRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-7-13-10(12)8(2)9(3)14-15-11(4,5)6/h9H,2,7H2,1,3-6H3.
What are the key properties of ethyl 3-tert-butylperoxy-2-methylidenebutanoate?
ethyl 3-tert-butylperoxy-2-methylidenebutanoate has a molecular weight of 216.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butylperoxy-2-methylidenebutanoate is sourced from PubChem (CID 14979661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).