(E)-4-(1,2,4-trioxolan-3-yl)but-2-enal

C6H8O4 — CID 11051780

IUPAC(E)-4-(1,2,4-trioxolan-3-yl)but-2-enal
SMILESO=C/C=C/CC1OCOO1
InChIInChI=1S/C6H8O4/c7-4-2-1-3-6-8-5-9-10-6/h1-2,4,6H,3,5H2/b2-1+
InChIKeyWVUXLCJQDKPBFD-OWOJBTEDSA-N
MW144.13 g/mol
LogP0.39
Rot. Bonds3

About (E)-4-(1,2,4-trioxolan-3-yl)but-2-enal

(E)-4-(1,2,4-trioxolan-3-yl)but-2-enal (PubChem CID 11051780) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (E)-4-(1,2,4-trioxolan-3-yl)but-2-enal.

Molecular Properties

Compound Name(E)-4-(1,2,4-trioxolan-3-yl)but-2-enal
PubChem CID11051780
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(E)-4-(1,2,4-trioxolan-3-yl)but-2-enal
SMILESO=C/C=C/CC1OCOO1
InChIInChI=1S/C6H8O4/c7-4-2-1-3-6-8-5-9-10-6/h1-2,4,6H,3,5H2/b2-1+
InChIKeyWVUXLCJQDKPBFD-OWOJBTEDSA-N
XLogP0.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,2,4-trioxolan-3-yl)but-2-enal?
The IUPAC name of (E)-4-(1,2,4-trioxolan-3-yl)but-2-enal (CID 11051780) is (E)-4-(1,2,4-trioxolan-3-yl)but-2-enal.
What is the SMILES notation for (E)-4-(1,2,4-trioxolan-3-yl)but-2-enal?
The canonical SMILES for (E)-4-(1,2,4-trioxolan-3-yl)but-2-enal is O=C/C=C/CC1OCOO1.
What is the InChIKey of (E)-4-(1,2,4-trioxolan-3-yl)but-2-enal?
The InChIKey is WVUXLCJQDKPBFD-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H8O4/c7-4-2-1-3-6-8-5-9-10-6/h1-2,4,6H,3,5H2/b2-1+.
What are the key properties of (E)-4-(1,2,4-trioxolan-3-yl)but-2-enal?
(E)-4-(1,2,4-trioxolan-3-yl)but-2-enal has a molecular weight of 144.13 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,2,4-trioxolan-3-yl)but-2-enal is sourced from PubChem (CID 11051780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).