(E)-4-methylperoxybut-2-enoate

C5H7O4- — CID 18709902

IUPAC(E)-4-methylperoxybut-2-enoate
SMILESCOOC/C=C/C(=O)[O-]
InChIInChI=1S/C5H8O4/c1-8-9-4-2-3-5(6)7/h2-3H,4H2,1H3,(H,6,7)/p-1/b3-2+
InChIKeyCOEBCTAMUIZKIC-NSCUHMNNSA-M
MW131.11 g/mol
LogP-1.13
Rot. Bonds4

About (E)-4-methylperoxybut-2-enoate

(E)-4-methylperoxybut-2-enoate (PubChem CID 18709902) has the molecular formula C5H7O4- and a molecular weight of 131.11 g/mol. Its IUPAC name is (E)-4-methylperoxybut-2-enoate.

Molecular Properties

Compound Name(E)-4-methylperoxybut-2-enoate
PubChem CID18709902
Molecular FormulaC5H7O4-
Molecular Weight131.11 g/mol
Exact Mass131.03
IUPAC Name(E)-4-methylperoxybut-2-enoate
SMILESCOOC/C=C/C(=O)[O-]
InChIInChI=1S/C5H8O4/c1-8-9-4-2-3-5(6)7/h2-3H,4H2,1H3,(H,6,7)/p-1/b3-2+
InChIKeyCOEBCTAMUIZKIC-NSCUHMNNSA-M
XLogP-1.13
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.11
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

sodium pent-2-enoate
CID 141188038
pentasodium;pentakis((E)-pent-2-enoate)
CID 91885279
triazanium;(E)-but-2-enedioate;ethanolate
CID 141132724
(E)-4-hydroxybut-2-enoate
CID 19770800
4-(trimethylazaniumyl)but-2-enoate
CID 589
(E)-but-2-enedioate
CID 5460307
aluminum tris((E)-4-bromobut-2-enoate)
CID 162208468
calcium bis(hept-2-enoate)
CID 141143408
neodymium(3+);tris(oct-2-enoate)
CID 158634826
diazanium;(E)-but-2-enedioate;ethanol
CID 172813479
diazanium;ethanolate;undec-2-enoate
CID 141132722
but-2-enedioate;manganese(2+)
CID 57354505

Frequently Asked Questions

What is the IUPAC name of (E)-4-methylperoxybut-2-enoate?
The IUPAC name of (E)-4-methylperoxybut-2-enoate (CID 18709902) is (E)-4-methylperoxybut-2-enoate.
What is the SMILES notation for (E)-4-methylperoxybut-2-enoate?
The canonical SMILES for (E)-4-methylperoxybut-2-enoate is COOC/C=C/C(=O)[O-].
What is the InChIKey of (E)-4-methylperoxybut-2-enoate?
The InChIKey is COEBCTAMUIZKIC-NSCUHMNNSA-M. The full InChI is InChI=1S/C5H8O4/c1-8-9-4-2-3-5(6)7/h2-3H,4H2,1H3,(H,6,7)/p-1/b3-2+.
What are the key properties of (E)-4-methylperoxybut-2-enoate?
(E)-4-methylperoxybut-2-enoate has a molecular weight of 131.11 g/mol, XLogP of -1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methylperoxybut-2-enoate is sourced from PubChem (CID 18709902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).