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

C14H23NO — CID 166104435

IUPAC1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine
SMILESC=C/C(C)=C(\C=C)OCC1CCCN(C)C1
InChIInChI=1S/C14H23NO/c1-5-12(3)14(6-2)16-11-13-8-7-9-15(4)10-13/h5-6,13H,1-2,7-11H2,3-4H3/b14-12+
InChIKeyGSDCLELUEYFIIK-WYMLVPIESA-N
MW221.34 g/mol
LogP2.99
Rot. Bonds5

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

1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine (PubChem CID 166104435) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine.

Molecular Properties

Compound Name1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine
PubChem CID166104435
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine
SMILESC=C/C(C)=C(\C=C)OCC1CCCN(C)C1
InChIInChI=1S/C14H23NO/c1-5-12(3)14(6-2)16-11-13-8-7-9-15(4)10-13/h5-6,13H,1-2,7-11H2,3-4H3/b14-12+
InChIKeyGSDCLELUEYFIIK-WYMLVPIESA-N
XLogP2.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
The IUPAC name of 1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine (CID 166104435) is 1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine.
What is the SMILES notation for 1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
The canonical SMILES for 1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine is C=C/C(C)=C(\C=C)OCC1CCCN(C)C1.
What is the InChIKey of 1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
The InChIKey is GSDCLELUEYFIIK-WYMLVPIESA-N. The full InChI is InChI=1S/C14H23NO/c1-5-12(3)14(6-2)16-11-13-8-7-9-15(4)10-13/h5-6,13H,1-2,7-11H2,3-4H3/b14-12+.
What are the key properties of 1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine?
1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine has a molecular weight of 221.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxymethyl]piperidine is sourced from PubChem (CID 166104435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).