1-hydroperoxybuta-1,2-diene

C4H6O2 — CID 57170244

IUPAC1-hydroperoxybuta-1,2-diene
SMILESCC=C=COO
InChIInChI=1S/C4H6O2/c1-2-3-4-6-5/h2,4-5H,1H3
InChIKeyZZQAFIJOIGIYKE-UHFFFAOYSA-N
MW86.09 g/mol
LogP1.16
Rot. Bonds1

About 1-hydroperoxybuta-1,2-diene

1-hydroperoxybuta-1,2-diene (PubChem CID 57170244) has the molecular formula C4H6O2 and a molecular weight of 86.09 g/mol. Its IUPAC name is 1-hydroperoxybuta-1,2-diene.

Molecular Properties

Compound Name1-hydroperoxybuta-1,2-diene
PubChem CID57170244
Molecular FormulaC4H6O2
Molecular Weight86.09 g/mol
Exact Mass86.04
IUPAC Name1-hydroperoxybuta-1,2-diene
SMILESCC=C=COO
InChIInChI=1S/C4H6O2/c1-2-3-4-6-5/h2,4-5H,1H3
InChIKeyZZQAFIJOIGIYKE-UHFFFAOYSA-N
XLogP1.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-hydroperoxybuta-1,2-diene?
The IUPAC name of 1-hydroperoxybuta-1,2-diene (CID 57170244) is 1-hydroperoxybuta-1,2-diene.
What is the SMILES notation for 1-hydroperoxybuta-1,2-diene?
The canonical SMILES for 1-hydroperoxybuta-1,2-diene is CC=C=COO.
What is the InChIKey of 1-hydroperoxybuta-1,2-diene?
The InChIKey is ZZQAFIJOIGIYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2/c1-2-3-4-6-5/h2,4-5H,1H3.
What are the key properties of 1-hydroperoxybuta-1,2-diene?
1-hydroperoxybuta-1,2-diene has a molecular weight of 86.09 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxybuta-1,2-diene is sourced from PubChem (CID 57170244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).