(E)-5-tert-butylperoxy-5-methylhex-3-en-2-one

C11H20O3 — CID 101237076

IUPAC(E)-5-tert-butylperoxy-5-methylhex-3-en-2-one
SMILESCC(=O)/C=C/C(C)(C)OOC(C)(C)C
InChIInChI=1S/C11H20O3/c1-9(12)7-8-11(5,6)14-13-10(2,3)4/h7-8H,1-6H3/b8-7+
InChIKeyYHNPRLJRCAWHSQ-BQYQJAHWSA-N
MW200.28 g/mol
LogP2.66
Rot. Bonds4

About (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one

(E)-5-tert-butylperoxy-5-methylhex-3-en-2-one (PubChem CID 101237076) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-5-tert-butylperoxy-5-methylhex-3-en-2-one
PubChem CID101237076
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(E)-5-tert-butylperoxy-5-methylhex-3-en-2-one
SMILESCC(=O)/C=C/C(C)(C)OOC(C)(C)C
InChIInChI=1S/C11H20O3/c1-9(12)7-8-11(5,6)14-13-10(2,3)4/h7-8H,1-6H3/b8-7+
InChIKeyYHNPRLJRCAWHSQ-BQYQJAHWSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one?
The IUPAC name of (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one (CID 101237076) is (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one.
What is the SMILES notation for (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one?
The canonical SMILES for (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one is CC(=O)/C=C/C(C)(C)OOC(C)(C)C.
What is the InChIKey of (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one?
The InChIKey is YHNPRLJRCAWHSQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H20O3/c1-9(12)7-8-11(5,6)14-13-10(2,3)4/h7-8H,1-6H3/b8-7+.
What are the key properties of (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one?
(E)-5-tert-butylperoxy-5-methylhex-3-en-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-tert-butylperoxy-5-methylhex-3-en-2-one is sourced from PubChem (CID 101237076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).