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

C22H30NO8+ — CID 158146899

IUPACdimethyl-[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+](C)C
InChIInChI=1S/C14H14O6.C8H15NO2/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-7(2)8(10)11-6-5-9(3)4/h3-6H,1,7-8H2,2H3,(H,15,16);1,5-6H2,2-4H3/p+1
InChIKeyJEQOMLWTPZZGRK-UHFFFAOYSA-O
MW436.48 g/mol
LogP0.91
Rot. Bonds10

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

dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid (PubChem CID 158146899) has the molecular formula C22H30NO8+ and a molecular weight of 436.48 g/mol. Its IUPAC name is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Namedimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
PubChem CID158146899
Molecular FormulaC22H30NO8+
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Namedimethyl-[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+](C)C
InChIInChI=1S/C14H14O6.C8H15NO2/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-7(2)8(10)11-6-5-9(3)4/h3-6H,1,7-8H2,2H3,(H,15,16);1,5-6H2,2-4H3/p+1
InChIKeyJEQOMLWTPZZGRK-UHFFFAOYSA-O
XLogP0.91
TPSA120.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 50.91
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

diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 159230948
methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
CID 162264942
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
2-(2-bromobenzoyl)oxyethyl-dimethylazanium chloride
CID 44658058
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
2-[2-(4-methyl-3-oxopent-4-enoxy)ethoxycarbonyl]benzoic acid
CID 157121532
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
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 118333815
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate
CID 160829372

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid (CID 158146899) is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid.
What is the SMILES notation for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The canonical SMILES for dimethyl-[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+](C)C.
What is the InChIKey of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
The InChIKey is JEQOMLWTPZZGRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14O6.C8H15NO2/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-7(2)8(10)11-6-5-9(3)4/h3-6H,1,7-8H2,2H3,(H,15,16);1,5-6H2,2-4H3/p+1.
What are the key properties of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid?
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid has a molecular weight of 436.48 g/mol, XLogP of 0.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 158146899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).