(E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal

C9H14O4 — CID 10932147

IUPAC(E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal
SMILESO=C/C=C/CCCCC1OCOO1
InChIInChI=1S/C9H14O4/c10-7-5-3-1-2-4-6-9-11-8-12-13-9/h3,5,7,9H,1-2,4,6,8H2/b5-3+
InChIKeyHDYYSROFQVKVHY-HWKANZROSA-N
MW186.21 g/mol
LogP1.56
Rot. Bonds6

About (E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal

(E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal (PubChem CID 10932147) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal.

Molecular Properties

Compound Name(E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal
PubChem CID10932147
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal
SMILESO=C/C=C/CCCCC1OCOO1
InChIInChI=1S/C9H14O4/c10-7-5-3-1-2-4-6-9-11-8-12-13-9/h3,5,7,9H,1-2,4,6,8H2/b5-3+
InChIKeyHDYYSROFQVKVHY-HWKANZROSA-N
XLogP1.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.56
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
5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 134993119
(E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal
CID 10931880
(E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal
CID 11116314

Frequently Asked Questions

What is the IUPAC name of (E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal?
The IUPAC name of (E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal (CID 10932147) is (E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal.
What is the SMILES notation for (E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal?
The canonical SMILES for (E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal is O=C/C=C/CCCCC1OCOO1.
What is the InChIKey of (E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal?
The InChIKey is HDYYSROFQVKVHY-HWKANZROSA-N. The full InChI is InChI=1S/C9H14O4/c10-7-5-3-1-2-4-6-9-11-8-12-13-9/h3,5,7,9H,1-2,4,6,8H2/b5-3+.
What are the key properties of (E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal?
(E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal has a molecular weight of 186.21 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(1,2,4-trioxolan-3-yl)hept-2-enal is sourced from PubChem (CID 10932147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).