3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal

C13H19NO — CID 155152219

IUPAC3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal
SMILESC=C/C(=C\C=C/C)C/N=C/C(C)(C)C=O
InChIInChI=1S/C13H19NO/c1-5-7-8-12(6-2)9-14-10-13(3,4)11-15/h5-8,10-11H,2,9H2,1,3-4H3/b7-5-,12-8+,14-10+
InChIKeyLFLYLEIFPDJDGF-XQUIXIOKSA-N
MW205.30 g/mol
LogP2.97
Rot. Bonds6

About 3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal

3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal (PubChem CID 155152219) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal
PubChem CID155152219
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal
SMILESC=C/C(=C\C=C/C)C/N=C/C(C)(C)C=O
InChIInChI=1S/C13H19NO/c1-5-7-8-12(6-2)9-14-10-13(3,4)11-15/h5-8,10-11H,2,9H2,1,3-4H3/b7-5-,12-8+,14-10+
InChIKeyLFLYLEIFPDJDGF-XQUIXIOKSA-N
XLogP2.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal?
The IUPAC name of 3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal (CID 155152219) is 3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal.
What is the SMILES notation for 3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal?
The canonical SMILES for 3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal is C=C/C(=C\C=C/C)C/N=C/C(C)(C)C=O.
What is the InChIKey of 3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal?
The InChIKey is LFLYLEIFPDJDGF-XQUIXIOKSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-7-8-12(6-2)9-14-10-13(3,4)11-15/h5-8,10-11H,2,9H2,1,3-4H3/b7-5-,12-8+,14-10+.
What are the key properties of 3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal?
3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal has a molecular weight of 205.30 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]imino-2,2-dimethylpropanal is sourced from PubChem (CID 155152219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).