4-methylperoxybut-1-ene

C5H10O2 — CID 20650118

IUPAC4-methylperoxybut-1-ene
SMILESC=CCCOOC
InChIInChI=1S/C5H10O2/c1-3-4-5-7-6-2/h3H,1,4-5H2,2H3
InChIKeyZPLPEMBWWMGSKH-UHFFFAOYSA-N
MW102.13 g/mol
LogP1.14
Rot. Bonds4

About 4-methylperoxybut-1-ene

4-methylperoxybut-1-ene (PubChem CID 20650118) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is 4-methylperoxybut-1-ene.

Molecular Properties

Compound Name4-methylperoxybut-1-ene
PubChem CID20650118
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Name4-methylperoxybut-1-ene
SMILESC=CCCOOC
InChIInChI=1S/C5H10O2/c1-3-4-5-7-6-2/h3H,1,4-5H2,2H3
InChIKeyZPLPEMBWWMGSKH-UHFFFAOYSA-N
XLogP1.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
LogP ≤ 51.14
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 4-methylperoxybut-1-ene?
The IUPAC name of 4-methylperoxybut-1-ene (CID 20650118) is 4-methylperoxybut-1-ene.
What is the SMILES notation for 4-methylperoxybut-1-ene?
The canonical SMILES for 4-methylperoxybut-1-ene is C=CCCOOC.
What is the InChIKey of 4-methylperoxybut-1-ene?
The InChIKey is ZPLPEMBWWMGSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2/c1-3-4-5-7-6-2/h3H,1,4-5H2,2H3.
What are the key properties of 4-methylperoxybut-1-ene?
4-methylperoxybut-1-ene has a molecular weight of 102.13 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylperoxybut-1-ene is sourced from PubChem (CID 20650118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).