4-hydroperoxybut-1-ene

C4H8O2 — CID 14295435

IUPAC4-hydroperoxybut-1-ene
SMILESC=CCCOO
InChIInChI=1S/C4H8O2/c1-2-3-4-6-5/h2,5H,1,3-4H2
InChIKeySDKLUQAMXZQADS-UHFFFAOYSA-N
MW88.11 g/mol
LogP1.05
Rot. Bonds3

About 4-hydroperoxybut-1-ene

4-hydroperoxybut-1-ene (PubChem CID 14295435) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is 4-hydroperoxybut-1-ene.

Molecular Properties

Compound Name4-hydroperoxybut-1-ene
PubChem CID14295435
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Name4-hydroperoxybut-1-ene
SMILESC=CCCOO
InChIInChI=1S/C4H8O2/c1-2-3-4-6-5/h2,5H,1,3-4H2
InChIKeySDKLUQAMXZQADS-UHFFFAOYSA-N
XLogP1.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 51.05
H-Bond Donors ≤ 51
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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Related Compounds

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CID 20650118
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Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxybut-1-ene?
The IUPAC name of 4-hydroperoxybut-1-ene (CID 14295435) is 4-hydroperoxybut-1-ene.
What is the SMILES notation for 4-hydroperoxybut-1-ene?
The canonical SMILES for 4-hydroperoxybut-1-ene is C=CCCOO.
What is the InChIKey of 4-hydroperoxybut-1-ene?
The InChIKey is SDKLUQAMXZQADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2/c1-2-3-4-6-5/h2,5H,1,3-4H2.
What are the key properties of 4-hydroperoxybut-1-ene?
4-hydroperoxybut-1-ene has a molecular weight of 88.11 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxybut-1-ene is sourced from PubChem (CID 14295435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).