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

C11H19NO2 — CID 137471074

IUPAC(E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one
SMILESCOC1CN(C/C=C/C(=O)C(C)C)C1
InChIInChI=1S/C11H19NO2/c1-9(2)11(13)5-4-6-12-7-10(8-12)14-3/h4-5,9-10H,6-8H2,1-3H3/b5-4+
InChIKeyKMQGLURGBVOWJT-SNAWJCMRSA-N
MW197.28 g/mol
LogP1.10
Rot. Bonds5

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

(E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one (PubChem CID 137471074) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one
PubChem CID137471074
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one
SMILESCOC1CN(C/C=C/C(=O)C(C)C)C1
InChIInChI=1S/C11H19NO2/c1-9(2)11(13)5-4-6-12-7-10(8-12)14-3/h4-5,9-10H,6-8H2,1-3H3/b5-4+
InChIKeyKMQGLURGBVOWJT-SNAWJCMRSA-N
XLogP1.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.10
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-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one (CID 137471074) is (E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one is COC1CN(C/C=C/C(=O)C(C)C)C1.
What is the InChIKey of (E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one?
The InChIKey is KMQGLURGBVOWJT-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)11(13)5-4-6-12-7-10(8-12)14-3/h4-5,9-10H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one?
(E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one has a molecular weight of 197.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-methoxyazetidin-1-yl)-2-methylhex-4-en-3-one is sourced from PubChem (CID 137471074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).