(2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one

C13H19NO — CID 134989115

IUPAC(2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one
SMILESC=CC/C=C/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C13H19NO/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h2,4-5,7,10H,1,3,6,8-9,11-12H2/b5-4+,10-7+
InChIKeyIZFLVKKAGJMJIM-YIORLJKJSA-N
MW205.30 g/mol
LogP2.69
Rot. Bonds4

About (2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one

(2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one (PubChem CID 134989115) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one
PubChem CID134989115
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one
SMILESC=CC/C=C/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C13H19NO/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h2,4-5,7,10H,1,3,6,8-9,11-12H2/b5-4+,10-7+
InChIKeyIZFLVKKAGJMJIM-YIORLJKJSA-N
XLogP2.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one?
The IUPAC name of (2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one (CID 134989115) is (2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one.
What is the SMILES notation for (2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one?
The canonical SMILES for (2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one is C=CC/C=C/C=C/C(=O)N1CCCCC1.
What is the InChIKey of (2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one?
The InChIKey is IZFLVKKAGJMJIM-YIORLJKJSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-3-4-5-7-10-13(15)14-11-8-6-9-12-14/h2,4-5,7,10H,1,3,6,8-9,11-12H2/b5-4+,10-7+.
What are the key properties of (2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one?
(2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-piperidin-1-ylocta-2,4,7-trien-1-one is sourced from PubChem (CID 134989115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).