diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate

C17H24N2O5 — CID 66787406

IUPACdiethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate
SMILESCCOC(=O)C(O)=C(C(=O)OCC)c1cn(C2CCCCC2)cn1
InChIInChI=1S/C17H24N2O5/c1-3-23-16(21)14(15(20)17(22)24-4-2)13-10-19(11-18-13)12-8-6-5-7-9-12/h10-12,20H,3-9H2,1-2H3
InChIKeyURYNTQLZILPGBJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.78
Rot. Bonds6

About diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate

diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate (PubChem CID 66787406) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate
PubChem CID66787406
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namediethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate
SMILESCCOC(=O)C(O)=C(C(=O)OCC)c1cn(C2CCCCC2)cn1
InChIInChI=1S/C17H24N2O5/c1-3-23-16(21)14(15(20)17(22)24-4-2)13-10-19(11-18-13)12-8-6-5-7-9-12/h10-12,20H,3-9H2,1-2H3
InChIKeyURYNTQLZILPGBJ-UHFFFAOYSA-N
XLogP2.78
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate?
The IUPAC name of diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate (CID 66787406) is diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate.
What is the SMILES notation for diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate?
The canonical SMILES for diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate is CCOC(=O)C(O)=C(C(=O)OCC)c1cn(C2CCCCC2)cn1.
What is the InChIKey of diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate?
The InChIKey is URYNTQLZILPGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-3-23-16(21)14(15(20)17(22)24-4-2)13-10-19(11-18-13)12-8-6-5-7-9-12/h10-12,20H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate?
diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate has a molecular weight of 336.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-cyclohexylimidazol-4-yl)-3-hydroxybut-2-enedioate is sourced from PubChem (CID 66787406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).