1-tert-butylperoxypent-2-ene

C9H18O2 — CID 91143071

IUPAC1-tert-butylperoxypent-2-ene
SMILESCCC=CCOOC(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-6-7-8-10-11-9(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyIEZOJRABLOXTRP-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.70
Rot. Bonds4

About 1-tert-butylperoxypent-2-ene

1-tert-butylperoxypent-2-ene (PubChem CID 91143071) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-tert-butylperoxypent-2-ene.

Molecular Properties

Compound Name1-tert-butylperoxypent-2-ene
PubChem CID91143071
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-tert-butylperoxypent-2-ene
SMILESCCC=CCOOC(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-6-7-8-10-11-9(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyIEZOJRABLOXTRP-UHFFFAOYSA-N
XLogP2.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-tert-butylperoxypent-2-ene?
The IUPAC name of 1-tert-butylperoxypent-2-ene (CID 91143071) is 1-tert-butylperoxypent-2-ene.
What is the SMILES notation for 1-tert-butylperoxypent-2-ene?
The canonical SMILES for 1-tert-butylperoxypent-2-ene is CCC=CCOOC(C)(C)C.
What is the InChIKey of 1-tert-butylperoxypent-2-ene?
The InChIKey is IEZOJRABLOXTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-6-7-8-10-11-9(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of 1-tert-butylperoxypent-2-ene?
1-tert-butylperoxypent-2-ene has a molecular weight of 158.24 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxypent-2-ene is sourced from PubChem (CID 91143071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).