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

C21H31NO5 — CID 173117658

IUPAC2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCCC(=NOCCCCC1COC(C)(C(=O)O)OC1C)c1ccc(C)cc1
InChIInChI=1S/C21H31NO5/c1-5-19(17-11-9-15(2)10-12-17)22-26-13-7-6-8-18-14-25-21(4,20(23)24)27-16(18)3/h9-12,16,18H,5-8,13-14H2,1-4H3,(H,23,24)
InChIKeyBFLBWTUPXCWQMV-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.15
Rot. Bonds9

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

2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 173117658) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID173117658
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCCC(=NOCCCCC1COC(C)(C(=O)O)OC1C)c1ccc(C)cc1
InChIInChI=1S/C21H31NO5/c1-5-19(17-11-9-15(2)10-12-17)22-26-13-7-6-8-18-14-25-21(4,20(23)24)27-16(18)3/h9-12,16,18H,5-8,13-14H2,1-4H3,(H,23,24)
InChIKeyBFLBWTUPXCWQMV-UHFFFAOYSA-N
XLogP4.15
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.15
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 2,4-dimethyl-5-[4-[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 2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 173117658) is 2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is CCC(=NOCCCCC1COC(C)(C(=O)O)OC1C)c1ccc(C)cc1.
What is the InChIKey of 2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is BFLBWTUPXCWQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-19(17-11-9-15(2)10-12-17)22-26-13-7-6-8-18-14-25-21(4,20(23)24)27-16(18)3/h9-12,16,18H,5-8,13-14H2,1-4H3,(H,23,24).
What are the key properties of 2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 173117658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).