(Z)-1-methylperoxybut-2-ene

C5H10O2 — CID 88949276

IUPAC(Z)-1-methylperoxybut-2-ene
SMILESC/C=C\COOC
InChIInChI=1S/C5H10O2/c1-3-4-5-7-6-2/h3-4H,5H2,1-2H3/b4-3-
InChIKeyQTFVNXBEYDONHK-ARJAWSKDSA-N
MW102.13 g/mol
LogP1.14
Rot. Bonds3

About (Z)-1-methylperoxybut-2-ene

(Z)-1-methylperoxybut-2-ene (PubChem CID 88949276) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is (Z)-1-methylperoxybut-2-ene.

Molecular Properties

Compound Name(Z)-1-methylperoxybut-2-ene
PubChem CID88949276
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Name(Z)-1-methylperoxybut-2-ene
SMILESC/C=C\COOC
InChIInChI=1S/C5H10O2/c1-3-4-5-7-6-2/h3-4H,5H2,1-2H3/b4-3-
InChIKeyQTFVNXBEYDONHK-ARJAWSKDSA-N
XLogP1.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 (Z)-1-methylperoxybut-2-ene?
The IUPAC name of (Z)-1-methylperoxybut-2-ene (CID 88949276) is (Z)-1-methylperoxybut-2-ene.
What is the SMILES notation for (Z)-1-methylperoxybut-2-ene?
The canonical SMILES for (Z)-1-methylperoxybut-2-ene is C/C=C\COOC.
What is the InChIKey of (Z)-1-methylperoxybut-2-ene?
The InChIKey is QTFVNXBEYDONHK-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H10O2/c1-3-4-5-7-6-2/h3-4H,5H2,1-2H3/b4-3-.
What are the key properties of (Z)-1-methylperoxybut-2-ene?
(Z)-1-methylperoxybut-2-ene has a molecular weight of 102.13 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-methylperoxybut-2-ene is sourced from PubChem (CID 88949276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).