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

C11H15NO4 — CID 10933145

IUPAC3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
SMILESCC1(C#N)OOC(CCCC/C=C/C=O)O1
InChIInChI=1S/C11H15NO4/c1-11(9-12)14-10(15-16-11)7-5-3-2-4-6-8-13/h4,6,8,10H,2-3,5,7H2,1H3/b6-4+
InChIKeyKLFKOJYILSZTTJ-GQCTYLIASA-N
MW225.24 g/mol
LogP1.85
Rot. Bonds6

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

3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile (PubChem CID 10933145) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
PubChem CID10933145
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
SMILESCC1(C#N)OOC(CCCC/C=C/C=O)O1
InChIInChI=1S/C11H15NO4/c1-11(9-12)14-10(15-16-11)7-5-3-2-4-6-8-13/h4,6,8,10H,2-3,5,7H2,1H3/b6-4+
InChIKeyKLFKOJYILSZTTJ-GQCTYLIASA-N
XLogP1.85
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.85
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

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
3-methyl-5-[(Z)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 134992682
5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 134993119
3-methyl-5-[(Z)-7-oxohept-3-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 10911224
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
3-methyl-5-[(E)-4-oxobut-2-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 11106003

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile?
The IUPAC name of 3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile (CID 10933145) is 3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile.
What is the SMILES notation for 3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile?
The canonical SMILES for 3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile is CC1(C#N)OOC(CCCC/C=C/C=O)O1.
What is the InChIKey of 3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile?
The InChIKey is KLFKOJYILSZTTJ-GQCTYLIASA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(9-12)14-10(15-16-11)7-5-3-2-4-6-8-13/h4,6,8,10H,2-3,5,7H2,1H3/b6-4+.
What are the key properties of 3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile?
3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile has a molecular weight of 225.24 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile is sourced from PubChem (CID 10933145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).