5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid

C17H23NO5 — CID 24762896

IUPAC5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCC(CCCCO/N=C/c2ccccc2)CO1
InChIInChI=1S/C17H23NO5/c1-17(16(19)20)21-12-15(13-22-17)9-5-6-10-23-18-11-14-7-3-2-4-8-14/h2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3,(H,19,20)/b18-11+
InChIKeyXARMAJIMTDLDDX-WOJGMQOQSA-N
MW321.37 g/mol
LogP2.67
Rot. Bonds8

About 5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid

5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 24762896) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID24762896
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCC(CCCCO/N=C/c2ccccc2)CO1
InChIInChI=1S/C17H23NO5/c1-17(16(19)20)21-12-15(13-22-17)9-5-6-10-23-18-11-14-7-3-2-4-8-14/h2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3,(H,19,20)/b18-11+
InChIKeyXARMAJIMTDLDDX-WOJGMQOQSA-N
XLogP2.67
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 24762896) is 5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is CC1(C(=O)O)OCC(CCCCO/N=C/c2ccccc2)CO1.
What is the InChIKey of 5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is XARMAJIMTDLDDX-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(16(19)20)21-12-15(13-22-17)9-5-6-10-23-18-11-14-7-3-2-4-8-14/h2-4,7-8,11,15H,5-6,9-10,12-13H2,1H3,(H,19,20)/b18-11+.
What are the key properties of 5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24762896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).