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

C18H25NO5 — CID 91418245

IUPAC2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-14(16-9-4-3-5-10-16)19-24-11-7-6-8-15-12-22-18(2,17(20)21)23-13-15/h3-5,9-10,15,19H,1,6-8,11-13H2,2H3,(H,20,21)
InChIKeyOVRHIPXYTDSIKM-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.81
Rot. Bonds9

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

2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 91418245) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID91418245
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-14(16-9-4-3-5-10-16)19-24-11-7-6-8-15-12-22-18(2,17(20)21)23-13-15/h3-5,9-10,15,19H,1,6-8,11-13H2,2H3,(H,20,21)
InChIKeyOVRHIPXYTDSIKM-UHFFFAOYSA-N
XLogP2.81
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.81
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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Related Compounds

5-[4-[1-(3-Chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91069795
5-[4-[1-(4-Fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91085551
Methyl 5-[4-[1-(4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91230060
2-Methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91352381
Methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91448884
Methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 91491324
5-(4-Aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid
CID 68897315
5-[4-[1-(3,4-Dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 90702503
Methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 90714296
2-Methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90798568
2-Methyl-5-[4-[1-(4-phenylphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90823469
Methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 90829173

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 91418245) is 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid is C=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccccc1.
What is the InChIKey of 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is OVRHIPXYTDSIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-14(16-9-4-3-5-10-16)19-24-11-7-6-8-15-12-22-18(2,17(20)21)23-13-15/h3-5,9-10,15,19H,1,6-8,11-13H2,2H3,(H,20,21).
What are the key properties of 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 91418245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).