2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

C17H24N2O5 — CID 24763312

IUPAC2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccncc1
InChIInChI=1S/C17H24N2O5/c1-13(15-6-8-18-9-7-15)19-24-10-4-3-5-14-11-22-17(2,16(20)21)23-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,20,21)/b19-13-
InChIKeyVXOLBSPQSNMLQH-UYRXBGFRSA-N
MW336.39 g/mol
LogP2.46
Rot. Bonds8

About 2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 24763312) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID24763312
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccncc1
InChIInChI=1S/C17H24N2O5/c1-13(15-6-8-18-9-7-15)19-24-10-4-3-5-14-11-22-17(2,16(20)21)23-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,20,21)/b19-13-
InChIKeyVXOLBSPQSNMLQH-UYRXBGFRSA-N
XLogP2.46
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 24763312) is 2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccncc1.
What is the InChIKey of 2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is VXOLBSPQSNMLQH-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-13(15-6-8-18-9-7-15)19-24-10-4-3-5-14-11-22-17(2,16(20)21)23-12-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,20,21)/b19-13-.
What are the key properties of 2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24763312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).