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

C22H33NO5 — CID 91369331

IUPAC2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H33NO5/c1-16(2)13-18-8-10-20(11-9-18)17(3)23-28-12-6-5-7-19-14-26-22(4,21(24)25)27-15-19/h8-11,16,19,23H,3,5-7,12-15H2,1-2,4H3,(H,24,25)
InChIKeyYQHIXBMHUQKQFZ-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.01
Rot. Bonds11

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

2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 91369331) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID91369331
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H33NO5/c1-16(2)13-18-8-10-20(11-9-18)17(3)23-28-12-6-5-7-19-14-26-22(4,21(24)25)27-15-19/h8-11,16,19,23H,3,5-7,12-15H2,1-2,4H3,(H,24,25)
InChIKeyYQHIXBMHUQKQFZ-UHFFFAOYSA-N
XLogP4.01
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.01
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 2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 91369331) is 2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is C=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is YQHIXBMHUQKQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-16(2)13-18-8-10-20(11-9-18)17(3)23-28-12-6-5-7-19-14-26-22(4,21(24)25)27-15-19/h8-11,16,19,23H,3,5-7,12-15H2,1-2,4H3,(H,24,25).
What are the key properties of 2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 391.51 g/mol, XLogP of 4.01, 11 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-[4-(2-methylpropyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 91369331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).