3-tert-butylperoxy-5-methylhexa-1,4-diene

C11H20O2 — CID 152528945

IUPAC3-tert-butylperoxy-5-methylhexa-1,4-diene
SMILESC=CC(C=C(C)C)OOC(C)(C)C
InChIInChI=1S/C11H20O2/c1-7-10(8-9(2)3)12-13-11(4,5)6/h7-8,10H,1H2,2-6H3
InChIKeyYJCXJYFBLGVOQU-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.25
Rot. Bonds4

About 3-tert-butylperoxy-5-methylhexa-1,4-diene

3-tert-butylperoxy-5-methylhexa-1,4-diene (PubChem CID 152528945) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-tert-butylperoxy-5-methylhexa-1,4-diene.

Molecular Properties

Compound Name3-tert-butylperoxy-5-methylhexa-1,4-diene
PubChem CID152528945
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-tert-butylperoxy-5-methylhexa-1,4-diene
SMILESC=CC(C=C(C)C)OOC(C)(C)C
InChIInChI=1S/C11H20O2/c1-7-10(8-9(2)3)12-13-11(4,5)6/h7-8,10H,1H2,2-6H3
InChIKeyYJCXJYFBLGVOQU-UHFFFAOYSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 3-tert-butylperoxy-5-methylhexa-1,4-diene?
The IUPAC name of 3-tert-butylperoxy-5-methylhexa-1,4-diene (CID 152528945) is 3-tert-butylperoxy-5-methylhexa-1,4-diene.
What is the SMILES notation for 3-tert-butylperoxy-5-methylhexa-1,4-diene?
The canonical SMILES for 3-tert-butylperoxy-5-methylhexa-1,4-diene is C=CC(C=C(C)C)OOC(C)(C)C.
What is the InChIKey of 3-tert-butylperoxy-5-methylhexa-1,4-diene?
The InChIKey is YJCXJYFBLGVOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-7-10(8-9(2)3)12-13-11(4,5)6/h7-8,10H,1H2,2-6H3.
What are the key properties of 3-tert-butylperoxy-5-methylhexa-1,4-diene?
3-tert-butylperoxy-5-methylhexa-1,4-diene has a molecular weight of 184.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-5-methylhexa-1,4-diene is sourced from PubChem (CID 152528945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).