5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid

C21H31NO5 — CID 24763052

IUPAC5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C)c(C)c1
InChIInChI=1S/C21H31NO5/c1-15-9-10-19(12-16(15)2)17(3)22-27-11-7-5-6-8-18-13-25-21(4,20(23)24)26-14-18/h9-10,12,18H,5-8,11,13-14H2,1-4H3,(H,23,24)/b22-17-
InChIKeyKJXZITCQMPHLEO-XLNRJJMWSA-N
MW377.48 g/mol
LogP4.07
Rot. Bonds9

About 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid

5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 24763052) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID24763052
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C)c(C)c1
InChIInChI=1S/C21H31NO5/c1-15-9-10-19(12-16(15)2)17(3)22-27-11-7-5-6-8-18-13-25-21(4,20(23)24)26-14-18/h9-10,12,18H,5-8,11,13-14H2,1-4H3,(H,23,24)/b22-17-
InChIKeyKJXZITCQMPHLEO-XLNRJJMWSA-N
XLogP4.07
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 ≤ 54.07
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-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 24763052) is 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C)c(C)c1.
What is the InChIKey of 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is KJXZITCQMPHLEO-XLNRJJMWSA-N. The full InChI is InChI=1S/C21H31NO5/c1-15-9-10-19(12-16(15)2)17(3)22-27-11-7-5-6-8-18-13-25-21(4,20(23)24)26-14-18/h9-10,12,18H,5-8,11,13-14H2,1-4H3,(H,23,24)/b22-17-.
What are the key properties of 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24763052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).