5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid

C20H29NO5 — CID 91353096

IUPAC5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(CC)cc1
InChIInChI=1S/C20H29NO5/c1-4-16-8-10-18(11-9-16)15(2)21-26-12-6-5-7-17-13-24-20(3,19(22)23)25-14-17/h8-11,17,21H,2,4-7,12-14H2,1,3H3,(H,22,23)
InChIKeyCYXZVRWZDKKLDI-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.38
Rot. Bonds10

About 5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid

5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 91353096) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID91353096
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(CC)cc1
InChIInChI=1S/C20H29NO5/c1-4-16-8-10-18(11-9-16)15(2)21-26-12-6-5-7-17-13-24-20(3,19(22)23)25-14-17/h8-11,17,21H,2,4-7,12-14H2,1,3H3,(H,22,23)
InChIKeyCYXZVRWZDKKLDI-UHFFFAOYSA-N
XLogP3.38
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 91353096) is 5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is C=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(CC)cc1.
What is the InChIKey of 5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is CYXZVRWZDKKLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-4-16-8-10-18(11-9-16)15(2)21-26-12-6-5-7-17-13-24-20(3,19(22)23)25-14-17/h8-11,17,21H,2,4-7,12-14H2,1,3H3,(H,22,23).
What are the key properties of 5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(4-ethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 91353096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).