diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide

C15H33NO2 — CID 88636446

IUPACdiethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide
SMILESCC[N+](C)(CC)C/C=C(\C)CCCC(C)(C)O.[OH-]
InChIInChI=1S/C15H32NO.H2O/c1-7-16(6,8-2)13-11-14(3)10-9-12-15(4,5)17;/h11,17H,7-10,12-13H2,1-6H3;1H2/q+1;/p-1/b14-11+;
InChIKeyUTKJYJIUYKAXJL-JHGYPSGKSA-M
MW259.43 g/mol
LogP3.18
Rot. Bonds8

About diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide

diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide (PubChem CID 88636446) has the molecular formula C15H33NO2 and a molecular weight of 259.43 g/mol. Its IUPAC name is diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide.

Molecular Properties

Compound Namediethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide
PubChem CID88636446
Molecular FormulaC15H33NO2
Molecular Weight259.43 g/mol
Exact Mass259.25
IUPAC Namediethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide
SMILESCC[N+](C)(CC)C/C=C(\C)CCCC(C)(C)O.[OH-]
InChIInChI=1S/C15H32NO.H2O/c1-7-16(6,8-2)13-11-14(3)10-9-12-15(4,5)17;/h11,17H,7-10,12-13H2,1-6H3;1H2/q+1;/p-1/b14-11+;
InChIKeyUTKJYJIUYKAXJL-JHGYPSGKSA-M
XLogP3.18
TPSA50.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide?
The IUPAC name of diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide (CID 88636446) is diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide.
What is the SMILES notation for diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide?
The canonical SMILES for diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide is CC[N+](C)(CC)C/C=C(\C)CCCC(C)(C)O.[OH-].
What is the InChIKey of diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide?
The InChIKey is UTKJYJIUYKAXJL-JHGYPSGKSA-M. The full InChI is InChI=1S/C15H32NO.H2O/c1-7-16(6,8-2)13-11-14(3)10-9-12-15(4,5)17;/h11,17H,7-10,12-13H2,1-6H3;1H2/q+1;/p-1/b14-11+;.
What are the key properties of diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide?
diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide has a molecular weight of 259.43 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-methylazanium hydroxide is sourced from PubChem (CID 88636446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).