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

C19H27NO5 — CID 24762487

IUPAC2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C)cc1
InChIInChI=1S/C19H27NO5/c1-14-7-9-17(10-8-14)15(2)20-25-11-5-4-6-16-12-23-19(3,18(21)22)24-13-16/h7-10,16H,4-6,11-13H2,1-3H3,(H,21,22)/b20-15-
InChIKeyRCCQWECWEOBUAE-HKWRFOASSA-N
MW349.43 g/mol
LogP3.37
Rot. Bonds8

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

2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 24762487) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID24762487
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C)cc1
InChIInChI=1S/C19H27NO5/c1-14-7-9-17(10-8-14)15(2)20-25-11-5-4-6-16-12-23-19(3,18(21)22)24-13-16/h7-10,16H,4-6,11-13H2,1-3H3,(H,21,22)/b20-15-
InChIKeyRCCQWECWEOBUAE-HKWRFOASSA-N
XLogP3.37
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.37
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 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 24762487) is 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is RCCQWECWEOBUAE-HKWRFOASSA-N. The full InChI is InChI=1S/C19H27NO5/c1-14-7-9-17(10-8-14)15(2)20-25-11-5-4-6-16-12-23-19(3,18(21)22)24-13-16/h7-10,16H,4-6,11-13H2,1-3H3,(H,21,22)/b20-15-.
What are the key properties of 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24762487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).