3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile

C10H13NO4 — CID 11042044

IUPAC3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile
SMILESCC1(C#N)OOC(CCC/C=C/C=O)O1
InChIInChI=1S/C10H13NO4/c1-10(8-11)13-9(14-15-10)6-4-2-3-5-7-12/h3,5,7,9H,2,4,6H2,1H3/b5-3+
InChIKeyQJUBXNSYPCOHPN-HWKANZROSA-N
MW211.22 g/mol
LogP1.46
Rot. Bonds5

About 3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile

3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile (PubChem CID 11042044) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile
PubChem CID11042044
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile
SMILESCC1(C#N)OOC(CCC/C=C/C=O)O1
InChIInChI=1S/C10H13NO4/c1-10(8-11)13-9(14-15-10)6-4-2-3-5-7-12/h3,5,7,9H,2,4,6H2,1H3/b5-3+
InChIKeyQJUBXNSYPCOHPN-HWKANZROSA-N
XLogP1.46
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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

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-[(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)-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)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile?
The IUPAC name of 3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile (CID 11042044) is 3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile.
What is the SMILES notation for 3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile?
The canonical SMILES for 3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile is CC1(C#N)OOC(CCC/C=C/C=O)O1.
What is the InChIKey of 3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile?
The InChIKey is QJUBXNSYPCOHPN-HWKANZROSA-N. The full InChI is InChI=1S/C10H13NO4/c1-10(8-11)13-9(14-15-10)6-4-2-3-5-7-12/h3,5,7,9H,2,4,6H2,1H3/b5-3+.
What are the key properties of 3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile?
3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile has a molecular weight of 211.22 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-6-oxohex-4-enyl]-1,2,4-trioxolane-3-carbonitrile is sourced from PubChem (CID 11042044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).