5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid

C17H23NO5 — CID 68897315

IUPAC5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCC(CCCC(=Cc2ccccc2)ON)CO1
InChIInChI=1S/C17H23NO5/c1-17(16(19)20)21-11-14(12-22-17)8-5-9-15(23-18)10-13-6-3-2-4-7-13/h2-4,6-7,10,14H,5,8-9,11-12,18H2,1H3,(H,19,20)
InChIKeyPQWGEXZRDVCPOA-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.55
Rot. Bonds7

About 5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid

5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 68897315) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID68897315
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCC(CCCC(=Cc2ccccc2)ON)CO1
InChIInChI=1S/C17H23NO5/c1-17(16(19)20)21-11-14(12-22-17)8-5-9-15(23-18)10-13-6-3-2-4-7-13/h2-4,6-7,10,14H,5,8-9,11-12,18H2,1H3,(H,19,20)
InChIKeyPQWGEXZRDVCPOA-UHFFFAOYSA-N
XLogP2.55
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid (CID 68897315) is 5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid is CC1(C(=O)O)OCC(CCCC(=Cc2ccccc2)ON)CO1.
What is the InChIKey of 5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is PQWGEXZRDVCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(16(19)20)21-11-14(12-22-17)8-5-9-15(23-18)10-13-6-3-2-4-7-13/h2-4,6-7,10,14H,5,8-9,11-12,18H2,1H3,(H,19,20).
What are the key properties of 5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid?
5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 68897315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).