4-methylperoxybuta-1,2-diene

C5H8O2 — CID 15357494

IUPAC4-methylperoxybuta-1,2-diene
SMILESC=C=CCOOC
InChIInChI=1S/C5H8O2/c1-3-4-5-7-6-2/h4H,1,5H2,2H3
InChIKeyYPGZWMJCMXDEAE-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.91
Rot. Bonds3

About 4-methylperoxybuta-1,2-diene

4-methylperoxybuta-1,2-diene (PubChem CID 15357494) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 4-methylperoxybuta-1,2-diene.

Molecular Properties

Compound Name4-methylperoxybuta-1,2-diene
PubChem CID15357494
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name4-methylperoxybuta-1,2-diene
SMILESC=C=CCOOC
InChIInChI=1S/C5H8O2/c1-3-4-5-7-6-2/h4H,1,5H2,2H3
InChIKeyYPGZWMJCMXDEAE-UHFFFAOYSA-N
XLogP0.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Allylperoxide
CID 21879911
Trimethyl(prop-2-enylperoxy)stannane
CID 16712347
3-Prop-2-enoxyperoxyprop-1-ene
CID 17886206
1-Prop-2-enylperoxybutane
CID 19695115
1-Prop-2-enylperoxypropane
CID 20603679
3-Methylperoxyprop-1-ene
CID 21930472
3-Ethenylperoxyprop-1-ene
CID 22986889
3-Ethylperoxyprop-1-ene
CID 53422683
1-Hydroperoxybuta-1,2-diene
CID 57170244
1-Ethylperoxypropa-1,2-diene
CID 58305730
1-Methylperoxypropa-1,2-diene
CID 58566938
CID 59111780
CID 59111780

Frequently Asked Questions

What is the IUPAC name of 4-methylperoxybuta-1,2-diene?
The IUPAC name of 4-methylperoxybuta-1,2-diene (CID 15357494) is 4-methylperoxybuta-1,2-diene.
What is the SMILES notation for 4-methylperoxybuta-1,2-diene?
The canonical SMILES for 4-methylperoxybuta-1,2-diene is C=C=CCOOC.
What is the InChIKey of 4-methylperoxybuta-1,2-diene?
The InChIKey is YPGZWMJCMXDEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-3-4-5-7-6-2/h4H,1,5H2,2H3.
What are the key properties of 4-methylperoxybuta-1,2-diene?
4-methylperoxybuta-1,2-diene has a molecular weight of 100.12 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylperoxybuta-1,2-diene is sourced from PubChem (CID 15357494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).