3-tert-butylperoxy-3-methylbut-1-ene

C9H18O2 — CID 11829716

IUPAC3-tert-butylperoxy-3-methylbut-1-ene
SMILESC=CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C9H18O2/c1-7-9(5,6)11-10-8(2,3)4/h7H,1H2,2-6H3
InChIKeyHVDVAFDMEBQSGN-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.70
Rot. Bonds3

About 3-tert-butylperoxy-3-methylbut-1-ene

3-tert-butylperoxy-3-methylbut-1-ene (PubChem CID 11829716) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-tert-butylperoxy-3-methylbut-1-ene.

Molecular Properties

Compound Name3-tert-butylperoxy-3-methylbut-1-ene
PubChem CID11829716
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-tert-butylperoxy-3-methylbut-1-ene
SMILESC=CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C9H18O2/c1-7-9(5,6)11-10-8(2,3)4/h7H,1H2,2-6H3
InChIKeyHVDVAFDMEBQSGN-UHFFFAOYSA-N
XLogP2.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.70
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-3-methylbut-1-ene?
The IUPAC name of 3-tert-butylperoxy-3-methylbut-1-ene (CID 11829716) is 3-tert-butylperoxy-3-methylbut-1-ene.
What is the SMILES notation for 3-tert-butylperoxy-3-methylbut-1-ene?
The canonical SMILES for 3-tert-butylperoxy-3-methylbut-1-ene is C=CC(C)(C)OOC(C)(C)C.
What is the InChIKey of 3-tert-butylperoxy-3-methylbut-1-ene?
The InChIKey is HVDVAFDMEBQSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7-9(5,6)11-10-8(2,3)4/h7H,1H2,2-6H3.
What are the key properties of 3-tert-butylperoxy-3-methylbut-1-ene?
3-tert-butylperoxy-3-methylbut-1-ene has a molecular weight of 158.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-3-methylbut-1-ene is sourced from PubChem (CID 11829716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).