(E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one

C13H23NO2 — CID 137471081

IUPAC(E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one
SMILESCOC1CCCN(C/C=C/C(=O)C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-11(2)13(15)7-5-9-14-8-4-6-12(10-14)16-3/h5,7,11-12H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyLQLYNPOVOTZEDK-FNORWQNLSA-N
MW225.33 g/mol
LogP1.88
Rot. Bonds5

About (E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one

(E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one (PubChem CID 137471081) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one
PubChem CID137471081
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one
SMILESCOC1CCCN(C/C=C/C(=O)C(C)C)C1
InChIInChI=1S/C13H23NO2/c1-11(2)13(15)7-5-9-14-8-4-6-12(10-14)16-3/h5,7,11-12H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyLQLYNPOVOTZEDK-FNORWQNLSA-N
XLogP1.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one (CID 137471081) is (E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one is COC1CCCN(C/C=C/C(=O)C(C)C)C1.
What is the InChIKey of (E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one?
The InChIKey is LQLYNPOVOTZEDK-FNORWQNLSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(2)13(15)7-5-9-14-8-4-6-12(10-14)16-3/h5,7,11-12H,4,6,8-10H2,1-3H3/b7-5+.
What are the key properties of (E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one?
(E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one has a molecular weight of 225.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-methoxypiperidin-1-yl)-2-methylhex-4-en-3-one is sourced from PubChem (CID 137471081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).