(E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal

C7H10O4 — CID 11116314

IUPAC(E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal
SMILESO=C/C=C/CCC1OCOO1
InChIInChI=1S/C7H10O4/c8-5-3-1-2-4-7-9-6-10-11-7/h1,3,5,7H,2,4,6H2/b3-1+
InChIKeyRXSJYJCCLYMFSV-HNQUOIGGSA-N
MW158.15 g/mol
LogP0.78
Rot. Bonds4

About (E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal

(E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal (PubChem CID 11116314) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal.

Molecular Properties

Compound Name(E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal
PubChem CID11116314
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal
SMILESO=C/C=C/CCC1OCOO1
InChIInChI=1S/C7H10O4/c8-5-3-1-2-4-7-9-6-10-11-7/h1,3,5,7H,2,4,6H2/b3-1+
InChIKeyRXSJYJCCLYMFSV-HNQUOIGGSA-N
XLogP0.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.78
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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Related Compounds

(Z)-7-(1,2,4-trioxolan-3-yl)hept-2-enal
CID 10899361
(Z)-6-(1,2,4-trioxolan-3-yl)hex-2-enal
CID 10942907
(Z)-5-(1,2,4-trioxolan-3-yl)pent-2-enal
CID 11062650
(Z)-4-(1,2,4-trioxolan-3-yl)but-2-enal
CID 134927750
(E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal
CID 10931880
(E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal
CID 10932147
(Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal
CID 10997743
(E)-4-(1,2,4-trioxolan-3-yl)but-2-enal
CID 11051780
(E)-5-(1,3-dioxolan-2-yl)pent-2-enal
CID 131234498

Frequently Asked Questions

What is the IUPAC name of (E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal?
The IUPAC name of (E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal (CID 11116314) is (E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal.
What is the SMILES notation for (E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal?
The canonical SMILES for (E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal is O=C/C=C/CCC1OCOO1.
What is the InChIKey of (E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal?
The InChIKey is RXSJYJCCLYMFSV-HNQUOIGGSA-N. The full InChI is InChI=1S/C7H10O4/c8-5-3-1-2-4-7-9-6-10-11-7/h1,3,5,7H,2,4,6H2/b3-1+.
What are the key properties of (E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal?
(E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal has a molecular weight of 158.15 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal is sourced from PubChem (CID 11116314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).