2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate

C23H33N2O8+ — CID 159918229

IUPAC2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OCCn1cc[n+](CCOC(=O)CCCOC(=O)C(=C)C)c1
InChIInChI=1S/C23H33N2O8/c1-18(2)22(28)32-13-5-7-20(26)30-15-11-24-9-10-25(17-24)12-16-31-21(27)8-6-14-33-23(29)19(3)4/h9-10,17H,1,3,5-8,11-16H2,2,4H3/q+1
InChIKeyVJWXFMVYNOVEMN-UHFFFAOYSA-N
MW465.52 g/mol
LogP1.66
Rot. Bonds16

About 2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate

2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 159918229) has the molecular formula C23H33N2O8+ and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID159918229
Molecular FormulaC23H33N2O8+
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OCCn1cc[n+](CCOC(=O)CCCOC(=O)C(=C)C)c1
InChIInChI=1S/C23H33N2O8/c1-18(2)22(28)32-13-5-7-20(26)30-15-11-24-9-10-25(17-24)12-16-31-21(27)8-6-14-33-23(29)19(3)4/h9-10,17H,1,3,5-8,11-16H2,2,4H3/q+1
InChIKeyVJWXFMVYNOVEMN-UHFFFAOYSA-N
XLogP1.66
TPSA114.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 51.66
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate hydroxide
CID 90046870
2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 89309994
2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide
CID 144847445
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
2-bromoethanol;2-[3-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]propylcarbamoylamino]ethyl 2-methylprop-2-enoate;3-imidazol-1-ylpropan-1-amine;2-(3-imidazol-1-ylpropylcarbamoylamino)ethyl 2-methylprop-2-enoate;bis(2-isocyanatoethyl 2-methylprop-2-enoate);2-[3-[3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;dibromide
CID 158269050
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
2-bromoethanol;1-butylimidazole;2-(3-butylimidazol-3-ium-1-yl)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride;2-(3-propylimidazol-3-ium-1-yl)ethanol;dibromide
CID 161255577
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of 2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate (CID 159918229) is 2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for 2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for 2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OCCn1cc[n+](CCOC(=O)CCCOC(=O)C(=C)C)c1.
What is the InChIKey of 2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is VJWXFMVYNOVEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N2O8/c1-18(2)22(28)32-13-5-7-20(26)30-15-11-24-9-10-25(17-24)12-16-31-21(27)8-6-14-33-23(29)19(3)4/h9-10,17H,1,3,5-8,11-16H2,2,4H3/q+1.
What are the key properties of 2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate?
2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 465.52 g/mol, XLogP of 1.66, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]imidazol-3-ium-1-yl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 159918229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).