2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole

C28H48N4O4 — CID 158433700

IUPAC2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole
SMILESC=CC(=O)OCC(CC)CCCC.CCCCC(CC)COC(=O)CCn1ccnc1.c1c[nH]cn1
InChIInChI=1S/C14H24N2O2.C11H20O2.C3H4N2/c1-3-5-6-13(4-2)11-18-14(17)7-9-16-10-8-15-12-16;1-4-7-8-10(5-2)9-13-11(12)6-3;1-2-5-3-4-1/h8,10,12-13H,3-7,9,11H2,1-2H3;6,10H,3-5,7-9H2,1-2H3;1-3H,(H,4,5)
InChIKeyHBYWWWWNUGBTAL-UHFFFAOYSA-N
MW504.72 g/mol
LogP6.37
Rot. Bonds16

About 2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole

2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole (PubChem CID 158433700) has the molecular formula C28H48N4O4 and a molecular weight of 504.72 g/mol. Its IUPAC name is 2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole.

Molecular Properties

Compound Name2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole
PubChem CID158433700
Molecular FormulaC28H48N4O4
Molecular Weight504.72 g/mol
Exact Mass504.37
IUPAC Name2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole
SMILESC=CC(=O)OCC(CC)CCCC.CCCCC(CC)COC(=O)CCn1ccnc1.c1c[nH]cn1
InChIInChI=1S/C14H24N2O2.C11H20O2.C3H4N2/c1-3-5-6-13(4-2)11-18-14(17)7-9-16-10-8-15-12-16;1-4-7-8-10(5-2)9-13-11(12)6-3;1-2-5-3-4-1/h8,10,12-13H,3-7,9,11H2,1-2H3;6,10H,3-5,7-9H2,1-2H3;1-3H,(H,4,5)
InChIKeyHBYWWWWNUGBTAL-UHFFFAOYSA-N
XLogP6.37
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-imidazol-1-ylpropanoate
CID 58526064
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate
CID 58526074
3-ethylheptanoic acid;1H-imidazole
CID 175118598
2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate
CID 174916716
bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
CID 165381374
bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole
CID 175738721
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
CID 165381343
2-ethylhexyl 3-(prop-2-enoylamino)propanoate
CID 170269471
ethyl pentanoate;1H-imidazole
CID 175410949

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole?
The IUPAC name of 2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole (CID 158433700) is 2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole.
What is the SMILES notation for 2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole?
The canonical SMILES for 2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole is C=CC(=O)OCC(CC)CCCC.CCCCC(CC)COC(=O)CCn1ccnc1.c1c[nH]cn1.
What is the InChIKey of 2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole?
The InChIKey is HBYWWWWNUGBTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2.C11H20O2.C3H4N2/c1-3-5-6-13(4-2)11-18-14(17)7-9-16-10-8-15-12-16;1-4-7-8-10(5-2)9-13-11(12)6-3;1-2-5-3-4-1/h8,10,12-13H,3-7,9,11H2,1-2H3;6,10H,3-5,7-9H2,1-2H3;1-3H,(H,4,5).
What are the key properties of 2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole?
2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole has a molecular weight of 504.72 g/mol, XLogP of 6.37, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole is sourced from PubChem (CID 158433700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).