1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine

C15H21N — CID 138716762

IUPAC1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine
SMILESC#CC(/C=C\C(=C)N1CCCCC1)=C/CC
InChIInChI=1S/C15H21N/c1-4-9-15(5-2)11-10-14(3)16-12-7-6-8-13-16/h2,9-11H,3-4,6-8,12-13H2,1H3/b11-10-,15-9-
InChIKeyJUWRXZFOEWBFQY-DRUYEIKASA-N
MW215.34 g/mol
LogP3.51
Rot. Bonds4

About 1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine

1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine (PubChem CID 138716762) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine.

Molecular Properties

Compound Name1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine
PubChem CID138716762
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine
SMILESC#CC(/C=C\C(=C)N1CCCCC1)=C/CC
InChIInChI=1S/C15H21N/c1-4-9-15(5-2)11-10-14(3)16-12-7-6-8-13-16/h2,9-11H,3-4,6-8,12-13H2,1H3/b11-10-,15-9-
InChIKeyJUWRXZFOEWBFQY-DRUYEIKASA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine?
The IUPAC name of 1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine (CID 138716762) is 1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine.
What is the SMILES notation for 1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine?
The canonical SMILES for 1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine is C#CC(/C=C\C(=C)N1CCCCC1)=C/CC.
What is the InChIKey of 1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine?
The InChIKey is JUWRXZFOEWBFQY-DRUYEIKASA-N. The full InChI is InChI=1S/C15H21N/c1-4-9-15(5-2)11-10-14(3)16-12-7-6-8-13-16/h2,9-11H,3-4,6-8,12-13H2,1H3/b11-10-,15-9-.
What are the key properties of 1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine?
1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine has a molecular weight of 215.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-5-ethynylocta-1,3,5-trien-2-yl]piperidine is sourced from PubChem (CID 138716762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).