(1Z,3E)-1,4-dihydroperoxybuta-1,3-diene

C4H6O4 — CID 173494918

IUPAC(1Z,3E)-1,4-dihydroperoxybuta-1,3-diene
SMILESOO/C=C\C=C\OO
InChIInChI=1S/C4H6O4/c5-7-3-1-2-4-8-6/h1-6H/b3-1-,4-2+
InChIKeyHNWAWZBMFKPURY-HSFFGMMNSA-N
MW118.09 g/mol
LogP0.99
Rot. Bonds3

About (1Z,3E)-1,4-dihydroperoxybuta-1,3-diene

(1Z,3E)-1,4-dihydroperoxybuta-1,3-diene (PubChem CID 173494918) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is (1Z,3E)-1,4-dihydroperoxybuta-1,3-diene.

Molecular Properties

Compound Name(1Z,3E)-1,4-dihydroperoxybuta-1,3-diene
PubChem CID173494918
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name(1Z,3E)-1,4-dihydroperoxybuta-1,3-diene
SMILESOO/C=C\C=C\OO
InChIInChI=1S/C4H6O4/c5-7-3-1-2-4-8-6/h1-6H/b3-1-,4-2+
InChIKeyHNWAWZBMFKPURY-HSFFGMMNSA-N
XLogP0.99
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-hydroperoxyundec-1-ene
CID 140553152
CID 87625662
CID 87625662
CID 140707458
CID 140707458
4-carboxyoxybuta-1,3-dienyl hydrogen carbonate
CID 87284198
1-chloro-3-hydroperoxypropane
CID 88813994
1,3-dihydroperoxypropane
CID 87409456
1,8-dimethoxyocta-1,3,5,7-tetraene
CID 163444931
CID 174954597
CID 174954597
1,1-dichloro-2-hydroperoxyethene
CID 20741235
nonan-1-amine;peroxyformic acid
CID 172825043
(E)-3-(3-chloropropoxy)prop-2-enoic acid
CID 55298403
2-ethoxyethanol;1-hydroperoxybut-1-ene
CID 173460043

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1,4-dihydroperoxybuta-1,3-diene?
The IUPAC name of (1Z,3E)-1,4-dihydroperoxybuta-1,3-diene (CID 173494918) is (1Z,3E)-1,4-dihydroperoxybuta-1,3-diene.
What is the SMILES notation for (1Z,3E)-1,4-dihydroperoxybuta-1,3-diene?
The canonical SMILES for (1Z,3E)-1,4-dihydroperoxybuta-1,3-diene is OO/C=C\C=C\OO.
What is the InChIKey of (1Z,3E)-1,4-dihydroperoxybuta-1,3-diene?
The InChIKey is HNWAWZBMFKPURY-HSFFGMMNSA-N. The full InChI is InChI=1S/C4H6O4/c5-7-3-1-2-4-8-6/h1-6H/b3-1-,4-2+.
What are the key properties of (1Z,3E)-1,4-dihydroperoxybuta-1,3-diene?
(1Z,3E)-1,4-dihydroperoxybuta-1,3-diene has a molecular weight of 118.09 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1,4-dihydroperoxybuta-1,3-diene is sourced from PubChem (CID 173494918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).