(E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one

C13H23NO2 — CID 21060152

IUPAC(E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one
SMILESCOC1CCCN(C(=O)/C=C/C(C)(C)C)C1
InChIInChI=1S/C13H23NO2/c1-13(2,3)8-7-12(15)14-9-5-6-11(10-14)16-4/h7-8,11H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyAZJOIJIKJKCYJU-BQYQJAHWSA-N
MW225.33 g/mol
LogP2.23
Rot. Bonds2

About (E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one

(E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one (PubChem CID 21060152) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one
PubChem CID21060152
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one
SMILESCOC1CCCN(C(=O)/C=C/C(C)(C)C)C1
InChIInChI=1S/C13H23NO2/c1-13(2,3)8-7-12(15)14-9-5-6-11(10-14)16-4/h7-8,11H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyAZJOIJIKJKCYJU-BQYQJAHWSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.23
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-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one?
The IUPAC name of (E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one (CID 21060152) is (E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one?
The canonical SMILES for (E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one is COC1CCCN(C(=O)/C=C/C(C)(C)C)C1.
What is the InChIKey of (E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one?
The InChIKey is AZJOIJIKJKCYJU-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2,3)8-7-12(15)14-9-5-6-11(10-14)16-4/h7-8,11H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of (E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one?
(E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxypiperidin-1-yl)-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 21060152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).