2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate

C18H24N2O6 — CID 58526074

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCn1ccnc1
InChIInChI=1S/C18H24N2O6/c1-4-15(21)24-11-18(6-3,12-25-16(22)5-2)13-26-17(23)7-9-20-10-8-19-14-20/h4-5,8,10,14H,1-2,6-7,9,11-13H2,3H3
InChIKeyAQZJCNGPHQBSNY-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.67
Rot. Bonds12

About 2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate

2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate (PubChem CID 58526074) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate
PubChem CID58526074
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCn1ccnc1
InChIInChI=1S/C18H24N2O6/c1-4-15(21)24-11-18(6-3,12-25-16(22)5-2)13-26-17(23)7-9-20-10-8-19-14-20/h4-5,8,10,14H,1-2,6-7,9,11-13H2,3H3
InChIKeyAQZJCNGPHQBSNY-UHFFFAOYSA-N
XLogP1.67
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole
CID 158433700
[2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 166864861
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
2,2-bis(prop-2-enoyloxymethyl)butyl 3-[4-[4-[4-[4-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]piperazin-1-yl]benzoyl]phenyl]piperazin-1-yl]propanoate
CID 121481195
2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
CID 159790625
benzyl 3-imidazol-1-ylpropanoate
CID 4800438
[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
CID 166939843
ethyl 2-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate
CID 78954883
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;hepta-2,5-dienediamide
CID 90247760

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate (CID 58526074) is 2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCn1ccnc1.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate?
The InChIKey is AQZJCNGPHQBSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-4-15(21)24-11-18(6-3,12-25-16(22)5-2)13-26-17(23)7-9-20-10-8-19-14-20/h4-5,8,10,14H,1-2,6-7,9,11-13H2,3H3.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate?
2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate has a molecular weight of 364.40 g/mol, XLogP of 1.67, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate is sourced from PubChem (CID 58526074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).