3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine

C16H27NO — CID 88958017

IUPAC3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine
SMILESC=C(C)/C(=C\C=C(C)C)OC1(CC)CCCNC1
InChIInChI=1S/C16H27NO/c1-6-16(10-7-11-17-12-16)18-15(14(4)5)9-8-13(2)3/h8-9,17H,4,6-7,10-12H2,1-3,5H3/b15-9+
InChIKeyGIFLEZCNDYXAOY-OQLLNIDSSA-N
MW249.40 g/mol
LogP3.96
Rot. Bonds5

About 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine

3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine (PubChem CID 88958017) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine.

Molecular Properties

Compound Name3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine
PubChem CID88958017
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine
SMILESC=C(C)/C(=C\C=C(C)C)OC1(CC)CCCNC1
InChIInChI=1S/C16H27NO/c1-6-16(10-7-11-17-12-16)18-15(14(4)5)9-8-13(2)3/h8-9,17H,4,6-7,10-12H2,1-3,5H3/b15-9+
InChIKeyGIFLEZCNDYXAOY-OQLLNIDSSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine?
The IUPAC name of 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine (CID 88958017) is 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine.
What is the SMILES notation for 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine?
The canonical SMILES for 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine is C=C(C)/C(=C\C=C(C)C)OC1(CC)CCCNC1.
What is the InChIKey of 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine?
The InChIKey is GIFLEZCNDYXAOY-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-16(10-7-11-17-12-16)18-15(14(4)5)9-8-13(2)3/h8-9,17H,4,6-7,10-12H2,1-3,5H3/b15-9+.
What are the key properties of 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine?
3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine has a molecular weight of 249.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]oxy-3-ethylpiperidine is sourced from PubChem (CID 88958017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).