diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid

C24H34NO8+ — CID 159230948

IUPACdiethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.C=C(C)C(=O)OCC[NH+](CC)CC
InChIInChI=1S/C14H14O6.C10H19NO2/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-5-11(6-2)7-8-13-10(12)9(3)4/h3-6H,1,7-8H2,2H3,(H,15,16);3,5-8H2,1-2,4H3/p+1
InChIKeySUZOGXCNYYCILO-UHFFFAOYSA-O
MW464.54 g/mol
LogP1.69
Rot. Bonds12

About diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid

diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid (PubChem CID 159230948) has the molecular formula C24H34NO8+ and a molecular weight of 464.54 g/mol. Its IUPAC name is diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Namediethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
PubChem CID159230948
Molecular FormulaC24H34NO8+
Molecular Weight464.54 g/mol
Exact Mass464.23
IUPAC Namediethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.C=C(C)C(=O)OCC[NH+](CC)CC
InChIInChI=1S/C14H14O6.C10H19NO2/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-5-11(6-2)7-8-13-10(12)9(3)4/h3-6H,1,7-8H2,2H3,(H,15,16);3,5-8H2,1-2,4H3/p+1
InChIKeySUZOGXCNYYCILO-UHFFFAOYSA-O
XLogP1.69
TPSA120.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 158146899
2-(2-benzoylbenzoyl)oxyethyl-diethylazanium chloride
CID 110173843
methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
CID 162264942
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid
CID 157121532
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815
2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid;phosphoric acid
CID 118541677
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid (CID 159230948) is diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid is C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.C=C(C)C(=O)OCC[NH+](CC)CC.
What is the InChIKey of diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The InChIKey is SUZOGXCNYYCILO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14O6.C10H19NO2/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-5-11(6-2)7-8-13-10(12)9(3)4/h3-6H,1,7-8H2,2H3,(H,15,16);3,5-8H2,1-2,4H3/p+1.
What are the key properties of diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid has a molecular weight of 464.54 g/mol, XLogP of 1.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 159230948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).