methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid

C28H38NO10+ — CID 162264942

IUPACmethyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
SMILESC=C(C)C(=O)OCC[NH+](C)CCOC(=O)C(=C)C.C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H16O6.C13H21NO4/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;1-10(2)12(15)17-8-6-14(5)7-9-18-13(16)11(3)4/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);1,3,6-9H2,2,4-5H3/p+1
InChIKeyOIFOAMOYFBEEKK-UHFFFAOYSA-O
MW548.61 g/mol
LogP1.79
Rot. Bonds16

About methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid

methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid (PubChem CID 162264942) has the molecular formula C28H38NO10+ and a molecular weight of 548.61 g/mol. Its IUPAC name is methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid.

Molecular Properties

Compound Namemethyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
PubChem CID162264942
Molecular FormulaC28H38NO10+
Molecular Weight548.61 g/mol
Exact Mass548.25
IUPAC Namemethyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
SMILESC=C(C)C(=O)OCC[NH+](C)CCOC(=O)C(=C)C.C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C15H16O6.C13H21NO4/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;1-10(2)12(15)17-8-6-14(5)7-9-18-13(16)11(3)4/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);1,3,6-9H2,2,4-5H3/p+1
InChIKeyOIFOAMOYFBEEKK-UHFFFAOYSA-O
XLogP1.79
TPSA146.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 158146899
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
CID 161362423
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 159230948
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
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
bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159961334
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067

Frequently Asked Questions

What is the IUPAC name of methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid?
The IUPAC name of methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid (CID 162264942) is methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid.
What is the SMILES notation for methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid?
The canonical SMILES for methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid is C=C(C)C(=O)OCC[NH+](C)CCOC(=O)C(=C)C.C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid?
The InChIKey is OIFOAMOYFBEEKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16O6.C13H21NO4/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;1-10(2)12(15)17-8-6-14(5)7-9-18-13(16)11(3)4/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);1,3,6-9H2,2,4-5H3/p+1.
What are the key properties of methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid?
methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid has a molecular weight of 548.61 g/mol, XLogP of 1.79, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid is sourced from PubChem (CID 162264942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).