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

C20H29NO5 — CID 24763309

IUPAC2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C)cc1
InChIInChI=1S/C20H29NO5/c1-4-18(17-10-8-15(2)9-11-17)21-26-12-6-5-7-16-13-24-20(3,19(22)23)25-14-16/h8-11,16H,4-7,12-14H2,1-3H3,(H,22,23)/b21-18-
InChIKeyVJTNCOBJMOJETE-UZYVYHOESA-N
MW363.45 g/mol
LogP3.76
Rot. Bonds9

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

2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 24763309) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID24763309
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C)cc1
InChIInChI=1S/C20H29NO5/c1-4-18(17-10-8-15(2)9-11-17)21-26-12-6-5-7-16-13-24-20(3,19(22)23)25-14-16/h8-11,16H,4-7,12-14H2,1-3H3,(H,22,23)/b21-18-
InChIKeyVJTNCOBJMOJETE-UZYVYHOESA-N
XLogP3.76
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.76
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'}

Analyze 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 24763309) is 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is CC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is VJTNCOBJMOJETE-UZYVYHOESA-N. The full InChI is InChI=1S/C20H29NO5/c1-4-18(17-10-8-15(2)9-11-17)21-26-12-6-5-7-16-13-24-20(3,19(22)23)25-14-16/h8-11,16H,4-7,12-14H2,1-3H3,(H,22,23)/b21-18-.
What are the key properties of 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24763309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).