methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate

C12H18N2O4 — CID 77100833

IUPACmethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1C(=O)NC(C)(C)C1=O)C(=O)OC
InChIInChI=1S/C12H18N2O4/c1-5-8(9(15)18-4)6-7-14-10(16)12(2,3)13-11(14)17/h6H,5,7H2,1-4H3,(H,13,17)
InChIKeyXHYXXBHDCJDIFA-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.83
Rot. Bonds4

About methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate

methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate (PubChem CID 77100833) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate
PubChem CID77100833
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate
SMILESCCC(=CCN1C(=O)NC(C)(C)C1=O)C(=O)OC
InChIInChI=1S/C12H18N2O4/c1-5-8(9(15)18-4)6-7-14-10(16)12(2,3)13-11(14)17/h6H,5,7H2,1-4H3,(H,13,17)
InChIKeyXHYXXBHDCJDIFA-UHFFFAOYSA-N
XLogP0.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate (CID 77100833) is methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate is CCC(=CCN1C(=O)NC(C)(C)C1=O)C(=O)OC.
What is the InChIKey of methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate?
The InChIKey is XHYXXBHDCJDIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-5-8(9(15)18-4)6-7-14-10(16)12(2,3)13-11(14)17/h6H,5,7H2,1-4H3,(H,13,17).
What are the key properties of methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate?
methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate has a molecular weight of 254.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate is sourced from PubChem (CID 77100833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).