(3E)-3-(piperidin-1-ylmethylidene)oxan-4-one

C11H17NO2 — CID 13360954

IUPAC(3E)-3-(piperidin-1-ylmethylidene)oxan-4-one
SMILESO=C1CCOC/C1=C\N1CCCCC1
InChIInChI=1S/C11H17NO2/c13-11-4-7-14-9-10(11)8-12-5-2-1-3-6-12/h8H,1-7,9H2/b10-8+
InChIKeyKWSCQVWWSDXLBK-CSKARUKUSA-N
MW195.26 g/mol
LogP1.35
Rot. Bonds1

About (3E)-3-(piperidin-1-ylmethylidene)oxan-4-one

(3E)-3-(piperidin-1-ylmethylidene)oxan-4-one (PubChem CID 13360954) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (3E)-3-(piperidin-1-ylmethylidene)oxan-4-one.

Molecular Properties

Compound Name(3E)-3-(piperidin-1-ylmethylidene)oxan-4-one
PubChem CID13360954
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(3E)-3-(piperidin-1-ylmethylidene)oxan-4-one
SMILESO=C1CCOC/C1=C\N1CCCCC1
InChIInChI=1S/C11H17NO2/c13-11-4-7-14-9-10(11)8-12-5-2-1-3-6-12/h8H,1-7,9H2/b10-8+
InChIKeyKWSCQVWWSDXLBK-CSKARUKUSA-N
XLogP1.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.35
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 (3E)-3-(piperidin-1-ylmethylidene)oxan-4-one?
The IUPAC name of (3E)-3-(piperidin-1-ylmethylidene)oxan-4-one (CID 13360954) is (3E)-3-(piperidin-1-ylmethylidene)oxan-4-one.
What is the SMILES notation for (3E)-3-(piperidin-1-ylmethylidene)oxan-4-one?
The canonical SMILES for (3E)-3-(piperidin-1-ylmethylidene)oxan-4-one is O=C1CCOC/C1=C\N1CCCCC1.
What is the InChIKey of (3E)-3-(piperidin-1-ylmethylidene)oxan-4-one?
The InChIKey is KWSCQVWWSDXLBK-CSKARUKUSA-N. The full InChI is InChI=1S/C11H17NO2/c13-11-4-7-14-9-10(11)8-12-5-2-1-3-6-12/h8H,1-7,9H2/b10-8+.
What are the key properties of (3E)-3-(piperidin-1-ylmethylidene)oxan-4-one?
(3E)-3-(piperidin-1-ylmethylidene)oxan-4-one has a molecular weight of 195.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(piperidin-1-ylmethylidene)oxan-4-one is sourced from PubChem (CID 13360954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).