prop-2-enyl 2-methylbut-2-eneperoxoate

C8H12O3 — CID 174471999

IUPACprop-2-enyl 2-methylbut-2-eneperoxoate
SMILESC=CCOOC(=O)C(C)=CC
InChIInChI=1S/C8H12O3/c1-4-6-10-11-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3
InChIKeyWFNPHYGQNHELHY-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.61
Rot. Bonds4

About prop-2-enyl 2-methylbut-2-eneperoxoate

prop-2-enyl 2-methylbut-2-eneperoxoate (PubChem CID 174471999) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is prop-2-enyl 2-methylbut-2-eneperoxoate.

Molecular Properties

Compound Nameprop-2-enyl 2-methylbut-2-eneperoxoate
PubChem CID174471999
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameprop-2-enyl 2-methylbut-2-eneperoxoate
SMILESC=CCOOC(=O)C(C)=CC
InChIInChI=1S/C8H12O3/c1-4-6-10-11-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3
InChIKeyWFNPHYGQNHELHY-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 prop-2-enyl 2-methylbut-2-eneperoxoate?
The IUPAC name of prop-2-enyl 2-methylbut-2-eneperoxoate (CID 174471999) is prop-2-enyl 2-methylbut-2-eneperoxoate.
What is the SMILES notation for prop-2-enyl 2-methylbut-2-eneperoxoate?
The canonical SMILES for prop-2-enyl 2-methylbut-2-eneperoxoate is C=CCOOC(=O)C(C)=CC.
What is the InChIKey of prop-2-enyl 2-methylbut-2-eneperoxoate?
The InChIKey is WFNPHYGQNHELHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-6-10-11-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3.
What are the key properties of prop-2-enyl 2-methylbut-2-eneperoxoate?
prop-2-enyl 2-methylbut-2-eneperoxoate has a molecular weight of 156.18 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methylbut-2-eneperoxoate is sourced from PubChem (CID 174471999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).