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

C22H33NO5 — CID 24762975

IUPAC5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCCCCc1ccc(/C(C)=N\OCCCCC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C22H33NO5/c1-4-5-8-18-10-12-20(13-11-18)17(2)23-28-14-7-6-9-19-15-26-22(3,21(24)25)27-16-19/h10-13,19H,4-9,14-16H2,1-3H3,(H,24,25)/b23-17-
InChIKeyMIZUZIISYJJIRY-QJOMJCCJSA-N
MW391.51 g/mol
LogP4.40
Rot. Bonds11

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

5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 24762975) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID24762975
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCCCCc1ccc(/C(C)=N\OCCCCC2COC(C)(C(=O)O)OC2)cc1
InChIInChI=1S/C22H33NO5/c1-4-5-8-18-10-12-20(13-11-18)17(2)23-28-14-7-6-9-19-15-26-22(3,21(24)25)27-16-19/h10-13,19H,4-9,14-16H2,1-3H3,(H,24,25)/b23-17-
InChIKeyMIZUZIISYJJIRY-QJOMJCCJSA-N
XLogP4.40
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.40
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-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 24762975) is 5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is CCCCc1ccc(/C(C)=N\OCCCCC2COC(C)(C(=O)O)OC2)cc1.
What is the InChIKey of 5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is MIZUZIISYJJIRY-QJOMJCCJSA-N. The full InChI is InChI=1S/C22H33NO5/c1-4-5-8-18-10-12-20(13-11-18)17(2)23-28-14-7-6-9-19-15-26-22(3,21(24)25)27-16-19/h10-13,19H,4-9,14-16H2,1-3H3,(H,24,25)/b23-17-.
What are the key properties of 5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 391.51 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-1-(4-butylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24762975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).