(2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one

C21H35NO — CID 91698426

IUPAC(2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one
SMILESCCCCC/C=C/CCCC/C=C/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h6-7,12-13,15,18H,2-5,8-11,14,16-17,19-20H2,1H3/b7-6+,13-12+,18-15+
InChIKeyMKTHMAHGEGGOMR-PJOYGNGYSA-N
MW317.52 g/mol
LogP5.81
Rot. Bonds11

About (2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one

(2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one (PubChem CID 91698426) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one.

Molecular Properties

Compound Name(2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one
PubChem CID91698426
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one
SMILESCCCCC/C=C/CCCC/C=C/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h6-7,12-13,15,18H,2-5,8-11,14,16-17,19-20H2,1H3/b7-6+,13-12+,18-15+
InChIKeyMKTHMAHGEGGOMR-PJOYGNGYSA-N
XLogP5.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one?
The IUPAC name of (2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one (CID 91698426) is (2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one.
What is the SMILES notation for (2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one?
The canonical SMILES for (2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one is CCCCC/C=C/CCCC/C=C/C=C/C(=O)N1CCCCC1.
What is the InChIKey of (2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one?
The InChIKey is MKTHMAHGEGGOMR-PJOYGNGYSA-N. The full InChI is InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h6-7,12-13,15,18H,2-5,8-11,14,16-17,19-20H2,1H3/b7-6+,13-12+,18-15+.
What are the key properties of (2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one?
(2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one has a molecular weight of 317.52 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,10E)-1-piperidin-1-ylhexadeca-2,4,10-trien-1-one is sourced from PubChem (CID 91698426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).