3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine

C13H21NO — CID 166104770

IUPAC3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine
SMILESC=C/C(C)=C(\C=C)OCC1CCCNC1
InChIInChI=1S/C13H21NO/c1-4-11(3)13(5-2)15-10-12-7-6-8-14-9-12/h4-5,12,14H,1-2,6-10H2,3H3/b13-11+
InChIKeyJLQVRJCGJBADGG-ACCUITESSA-N
MW207.32 g/mol
LogP2.65
Rot. Bonds5

About 3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine

3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine (PubChem CID 166104770) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine.

Molecular Properties

Compound Name3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine
PubChem CID166104770
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine
SMILESC=C/C(C)=C(\C=C)OCC1CCCNC1
InChIInChI=1S/C13H21NO/c1-4-11(3)13(5-2)15-10-12-7-6-8-14-9-12/h4-5,12,14H,1-2,6-10H2,3H3/b13-11+
InChIKeyJLQVRJCGJBADGG-ACCUITESSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.65
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'}

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Related Compounds

4-[2-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]oxyethyl]piperidine
CID 143759830
4-[2-(6-Methylhepta-1,3,5-trien-3-yloxy)ethyl]piperidine
CID 91060293
(3S,4R)-4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]oxy-3-methylpiperidine
CID 135174415
3-[[(2E)-2-ethenylpenta-2,4-dienoxy]methyl]piperidine
CID 142028461
3-(Cyclohexa-1,5-dien-1-yloxymethyl)piperidine
CID 142125077
3-(Cyclohexa-1,5-dien-1-yloxymethyl)piperidine;molecular hydrogen
CID 142125212
ethane;3-[[(2E,4E)-5-ethenyl-6-methylocta-2,4-dien-3-yl]oxymethyl]piperidine;propane
CID 143089618
(3R)-3-(cyclohexa-1,5-dien-1-yloxymethyl)piperidine
CID 143089643
ethane;4-[2-[(Z)-2-methylidenepent-3-enoxy]ethyl]piperidine
CID 143277788
4-[2-(6-Methylcyclohexa-1,5-dien-1-yl)oxyethyl]piperidine
CID 144067829
3-(Cyclohexa-1,3-dien-1-yloxymethyl)piperidine
CID 146685265
1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine
CID 166104435

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
The IUPAC name of 3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine (CID 166104770) is 3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine.
What is the SMILES notation for 3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
The canonical SMILES for 3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine is C=C/C(C)=C(\C=C)OCC1CCCNC1.
What is the InChIKey of 3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
The InChIKey is JLQVRJCGJBADGG-ACCUITESSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-11(3)13(5-2)15-10-12-7-6-8-14-9-12/h4-5,12,14H,1-2,6-10H2,3H3/b13-11+.
What are the key properties of 3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine has a molecular weight of 207.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine is sourced from PubChem (CID 166104770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).