ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile

C16H26N2 — CID 143443978

IUPACethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile
SMILESC=C/C(=C\C=C/C)C1(C#N)CCN(C)CC1.CC
InChIInChI=1S/C14H20N2.C2H6/c1-4-6-7-13(5-2)14(12-15)8-10-16(3)11-9-14;1-2/h4-7H,2,8-11H2,1,3H3;1-2H3/b6-4-,13-7+;
InChIKeyMYGLFDYAKIJYFH-ZJPWNLOHSA-N
MW246.40 g/mol
LogP3.94
Rot. Bonds3

About ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile

ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile (PubChem CID 143443978) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Nameethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile
PubChem CID143443978
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Nameethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile
SMILESC=C/C(=C\C=C/C)C1(C#N)CCN(C)CC1.CC
InChIInChI=1S/C14H20N2.C2H6/c1-4-6-7-13(5-2)14(12-15)8-10-16(3)11-9-14;1-2/h4-7H,2,8-11H2,1,3H3;1-2H3/b6-4-,13-7+;
InChIKeyMYGLFDYAKIJYFH-ZJPWNLOHSA-N
XLogP3.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile?
The IUPAC name of ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile (CID 143443978) is ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile.
What is the SMILES notation for ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile?
The canonical SMILES for ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile is C=C/C(=C\C=C/C)C1(C#N)CCN(C)CC1.CC.
What is the InChIKey of ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile?
The InChIKey is MYGLFDYAKIJYFH-ZJPWNLOHSA-N. The full InChI is InChI=1S/C14H20N2.C2H6/c1-4-6-7-13(5-2)14(12-15)8-10-16(3)11-9-14;1-2/h4-7H,2,8-11H2,1,3H3;1-2H3/b6-4-,13-7+;.
What are the key properties of ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile?
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile has a molecular weight of 246.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 143443978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).