3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine

C12H19NO — CID 166105324

IUPAC3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine
SMILESC=C/C=C(\C=C)OCC1CCCNC1
InChIInChI=1S/C12H19NO/c1-3-6-12(4-2)14-10-11-7-5-8-13-9-11/h3-4,6,11,13H,1-2,5,7-10H2/b12-6+
InChIKeyVYKWCJUVDUOJHT-WUXMJOGZSA-N
MW193.29 g/mol
LogP2.26
Rot. Bonds5

About 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine

3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine (PubChem CID 166105324) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine.

Molecular Properties

Compound Name3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine
PubChem CID166105324
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine
SMILESC=C/C=C(\C=C)OCC1CCCNC1
InChIInChI=1S/C12H19NO/c1-3-6-12(4-2)14-10-11-7-5-8-13-9-11/h3-4,6,11,13H,1-2,5,7-10H2/b12-6+
InChIKeyVYKWCJUVDUOJHT-WUXMJOGZSA-N
XLogP2.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
The IUPAC name of 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine (CID 166105324) is 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine.
What is the SMILES notation for 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
The canonical SMILES for 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine is C=C/C=C(\C=C)OCC1CCCNC1.
What is the InChIKey of 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
The InChIKey is VYKWCJUVDUOJHT-WUXMJOGZSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-6-12(4-2)14-10-11-7-5-8-13-9-11/h3-4,6,11,13H,1-2,5,7-10H2/b12-6+.
What are the key properties of 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine has a molecular weight of 193.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-hexa-1,3,5-trien-3-yl]oxymethyl]piperidine is sourced from PubChem (CID 166105324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).