1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine

C18H31NO — CID 89355303

IUPAC1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine
SMILESCC(=C/C=C(\C)C(C)(C)C)/C=C/OCN1CCCCC1
InChIInChI=1S/C18H31NO/c1-16(9-10-17(2)18(3,4)5)11-14-20-15-19-12-7-6-8-13-19/h9-11,14H,6-8,12-13,15H2,1-5H3/b14-11+,16-9-,17-10+
InChIKeyDWFTVSSKNWCERI-NRDFVALHSA-N
MW277.45 g/mol
LogP4.90
Rot. Bonds5

About 1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine

1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine (PubChem CID 89355303) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine.

Molecular Properties

Compound Name1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine
PubChem CID89355303
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine
SMILESCC(=C/C=C(\C)C(C)(C)C)/C=C/OCN1CCCCC1
InChIInChI=1S/C18H31NO/c1-16(9-10-17(2)18(3,4)5)11-14-20-15-19-12-7-6-8-13-19/h9-11,14H,6-8,12-13,15H2,1-5H3/b14-11+,16-9-,17-10+
InChIKeyDWFTVSSKNWCERI-NRDFVALHSA-N
XLogP4.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.90
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-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine?
The IUPAC name of 1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine (CID 89355303) is 1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine.
What is the SMILES notation for 1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine?
The canonical SMILES for 1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine is CC(=C/C=C(\C)C(C)(C)C)/C=C/OCN1CCCCC1.
What is the InChIKey of 1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine?
The InChIKey is DWFTVSSKNWCERI-NRDFVALHSA-N. The full InChI is InChI=1S/C18H31NO/c1-16(9-10-17(2)18(3,4)5)11-14-20-15-19-12-7-6-8-13-19/h9-11,14H,6-8,12-13,15H2,1-5H3/b14-11+,16-9-,17-10+.
What are the key properties of 1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine?
1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine has a molecular weight of 277.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1E,3Z,5E)-3,6,7,7-tetramethylocta-1,3,5-trienoxy]methyl]piperidine is sourced from PubChem (CID 89355303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).