5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile

C10H13NO4 — CID 134993119

IUPAC5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
SMILESN#CC1OOC(CCCC/C=C\C=O)O1
InChIInChI=1S/C10H13NO4/c11-8-10-13-9(14-15-10)6-4-2-1-3-5-7-12/h3,5,7,9-10H,1-2,4,6H2/b5-3-
InChIKeyINLUURLEOHIXJE-HYXAFXHYSA-N
MW211.22 g/mol
LogP1.46
Rot. Bonds6

About 5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile

5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile (PubChem CID 134993119) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile.

Molecular Properties

Compound Name5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
PubChem CID134993119
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
SMILESN#CC1OOC(CCCC/C=C\C=O)O1
InChIInChI=1S/C10H13NO4/c11-8-10-13-9(14-15-10)6-4-2-1-3-5-7-12/h3,5,7,9-10H,1-2,4,6H2/b5-3-
InChIKeyINLUURLEOHIXJE-HYXAFXHYSA-N
XLogP1.46
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
3-methyl-5-[(Z)-5-oxopent-3-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 11127214
3-methyl-5-[(Z)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 11769773
(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
3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 10933145
3-methyl-5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 10977140
3-methyl-5-[(E)-5-oxopent-3-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 11019816
3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 11042044

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile?
The IUPAC name of 5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile (CID 134993119) is 5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile.
What is the SMILES notation for 5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile?
The canonical SMILES for 5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile is N#CC1OOC(CCCC/C=C\C=O)O1.
What is the InChIKey of 5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile?
The InChIKey is INLUURLEOHIXJE-HYXAFXHYSA-N. The full InChI is InChI=1S/C10H13NO4/c11-8-10-13-9(14-15-10)6-4-2-1-3-5-7-12/h3,5,7,9-10H,1-2,4,6H2/b5-3-.
What are the key properties of 5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile?
5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile has a molecular weight of 211.22 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile is sourced from PubChem (CID 134993119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).