(E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one

C13H23NO — CID 59160803

IUPAC(E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one
SMILESCCN1CCCC(C(=O)/C=C/C(C)C)C1
InChIInChI=1S/C13H23NO/c1-4-14-9-5-6-12(10-14)13(15)8-7-11(2)3/h7-8,11-12H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyYDFPTVNQCRNBPW-BQYQJAHWSA-N
MW209.33 g/mol
LogP2.50
Rot. Bonds4

About (E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one

(E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one (PubChem CID 59160803) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one
PubChem CID59160803
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one
SMILESCCN1CCCC(C(=O)/C=C/C(C)C)C1
InChIInChI=1S/C13H23NO/c1-4-14-9-5-6-12(10-14)13(15)8-7-11(2)3/h7-8,11-12H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyYDFPTVNQCRNBPW-BQYQJAHWSA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one?
The IUPAC name of (E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one (CID 59160803) is (E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one is CCN1CCCC(C(=O)/C=C/C(C)C)C1.
What is the InChIKey of (E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one?
The InChIKey is YDFPTVNQCRNBPW-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-14-9-5-6-12(10-14)13(15)8-7-11(2)3/h7-8,11-12H,4-6,9-10H2,1-3H3/b8-7+.
What are the key properties of (E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one?
(E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethylpiperidin-3-yl)-4-methylpent-2-en-1-one is sourced from PubChem (CID 59160803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).