(3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal

C14H17NO — CID 90069346

IUPAC(3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal
SMILESC=CC1=CN=C1/C(=C/C=C(C)C)C(C)C=O
InChIInChI=1S/C14H17NO/c1-5-12-8-15-14(12)13(11(4)9-16)7-6-10(2)3/h5-9,11H,1H2,2-4H3/b13-7+
InChIKeyZYTKHHCXYJAXNT-NTUHNPAUSA-N
MW215.30 g/mol
LogP3.24
Rot. Bonds5

About (3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal

(3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal (PubChem CID 90069346) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal.

Molecular Properties

Compound Name(3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal
PubChem CID90069346
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal
SMILESC=CC1=CN=C1/C(=C/C=C(C)C)C(C)C=O
InChIInChI=1S/C14H17NO/c1-5-12-8-15-14(12)13(11(4)9-16)7-6-10(2)3/h5-9,11H,1H2,2-4H3/b13-7+
InChIKeyZYTKHHCXYJAXNT-NTUHNPAUSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal?
The IUPAC name of (3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal (CID 90069346) is (3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal.
What is the SMILES notation for (3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal?
The canonical SMILES for (3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal is C=CC1=CN=C1/C(=C/C=C(C)C)C(C)C=O.
What is the InChIKey of (3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal?
The InChIKey is ZYTKHHCXYJAXNT-NTUHNPAUSA-N. The full InChI is InChI=1S/C14H17NO/c1-5-12-8-15-14(12)13(11(4)9-16)7-6-10(2)3/h5-9,11H,1H2,2-4H3/b13-7+.
What are the key properties of (3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal?
(3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal has a molecular weight of 215.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3-ethenylazet-2-yl)-2,6-dimethylhepta-3,5-dienal is sourced from PubChem (CID 90069346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).