(E)-1-piperidin-1-ylhexadec-2-en-1-one

C21H39NO — CID 53253850

IUPAC(E)-1-piperidin-1-ylhexadec-2-en-1-one
SMILESCCCCCCCCCCCCC/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3/b18-15+
InChIKeyVXMNUDFIHMERAX-OBGWFSINSA-N
MW321.55 g/mol
LogP6.26
Rot. Bonds13

About (E)-1-piperidin-1-ylhexadec-2-en-1-one

(E)-1-piperidin-1-ylhexadec-2-en-1-one (PubChem CID 53253850) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is (E)-1-piperidin-1-ylhexadec-2-en-1-one.

Molecular Properties

Compound Name(E)-1-piperidin-1-ylhexadec-2-en-1-one
PubChem CID53253850
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name(E)-1-piperidin-1-ylhexadec-2-en-1-one
SMILESCCCCCCCCCCCCC/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3/b18-15+
InChIKeyVXMNUDFIHMERAX-OBGWFSINSA-N
XLogP6.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Pipereicosalidine
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(2E,4Z-Decadienoyl)piperidine
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Neopellitorine B
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Frequently Asked Questions

What is the IUPAC name of (E)-1-piperidin-1-ylhexadec-2-en-1-one?
The IUPAC name of (E)-1-piperidin-1-ylhexadec-2-en-1-one (CID 53253850) is (E)-1-piperidin-1-ylhexadec-2-en-1-one.
What is the SMILES notation for (E)-1-piperidin-1-ylhexadec-2-en-1-one?
The canonical SMILES for (E)-1-piperidin-1-ylhexadec-2-en-1-one is CCCCCCCCCCCCC/C=C/C(=O)N1CCCCC1.
What is the InChIKey of (E)-1-piperidin-1-ylhexadec-2-en-1-one?
The InChIKey is VXMNUDFIHMERAX-OBGWFSINSA-N. The full InChI is InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)22-19-16-14-17-20-22/h15,18H,2-14,16-17,19-20H2,1H3/b18-15+.
What are the key properties of (E)-1-piperidin-1-ylhexadec-2-en-1-one?
(E)-1-piperidin-1-ylhexadec-2-en-1-one has a molecular weight of 321.55 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-piperidin-1-ylhexadec-2-en-1-one is sourced from PubChem (CID 53253850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).