(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile

C15H20N2 — CID 166108302

IUPAC(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile
SMILESC=C/C(=C\C(C)=C/C)C(C#N)=C1CCNCC1
InChIInChI=1S/C15H20N2/c1-4-12(3)10-13(5-2)15(11-16)14-6-8-17-9-7-14/h4-5,10,17H,2,6-9H2,1,3H3/b12-4-,13-10+
InChIKeyPARCASFZARJGNL-QDFYCOOBSA-N
MW228.34 g/mol
LogP3.27
Rot. Bonds3

About (3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile

(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile (PubChem CID 166108302) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile
PubChem CID166108302
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile
SMILESC=C/C(=C\C(C)=C/C)C(C#N)=C1CCNCC1
InChIInChI=1S/C15H20N2/c1-4-12(3)10-13(5-2)15(11-16)14-6-8-17-9-7-14/h4-5,10,17H,2,6-9H2,1,3H3/b12-4-,13-10+
InChIKeyPARCASFZARJGNL-QDFYCOOBSA-N
XLogP3.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile (CID 166108302) is (3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile is C=C/C(=C\C(C)=C/C)C(C#N)=C1CCNCC1.
What is the InChIKey of (3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile?
The InChIKey is PARCASFZARJGNL-QDFYCOOBSA-N. The full InChI is InChI=1S/C15H20N2/c1-4-12(3)10-13(5-2)15(11-16)14-6-8-17-9-7-14/h4-5,10,17H,2,6-9H2,1,3H3/b12-4-,13-10+.
What are the key properties of (3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile?
(3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile has a molecular weight of 228.34 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-ethenyl-5-methyl-2-piperidin-4-ylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 166108302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).