(E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal

C8H12O4 — CID 10931880

IUPAC(E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal
SMILESO=C/C=C/CCCC1OCOO1
InChIInChI=1S/C8H12O4/c9-6-4-2-1-3-5-8-10-7-11-12-8/h2,4,6,8H,1,3,5,7H2/b4-2+
InChIKeyAADCPHDEBOHLFA-DUXPYHPUSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds5

About (E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal

(E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal (PubChem CID 10931880) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal.

Molecular Properties

Compound Name(E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal
PubChem CID10931880
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal
SMILESO=C/C=C/CCCC1OCOO1
InChIInChI=1S/C8H12O4/c9-6-4-2-1-3-5-8-10-7-11-12-8/h2,4,6,8H,1,3,5,7H2/b4-2+
InChIKeyAADCPHDEBOHLFA-DUXPYHPUSA-N
XLogP1.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 134993119
(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-(1,2,4-trioxolan-3-yl)pent-2-enal
CID 11116314

Frequently Asked Questions

What is the IUPAC name of (E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal?
The IUPAC name of (E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal (CID 10931880) is (E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal.
What is the SMILES notation for (E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal?
The canonical SMILES for (E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal is O=C/C=C/CCCC1OCOO1.
What is the InChIKey of (E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal?
The InChIKey is AADCPHDEBOHLFA-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H12O4/c9-6-4-2-1-3-5-8-10-7-11-12-8/h2,4,6,8H,1,3,5,7H2/b4-2+.
What are the key properties of (E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal?
(E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal has a molecular weight of 172.18 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal is sourced from PubChem (CID 10931880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).