methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate

C16H26N2O5 — CID 70404308

IUPACmethyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate
SMILESCCOC(=O)/C(C)=C(/C)C1NC(=O)C(C)(C(C)C)N1C(=O)OC
InChIInChI=1S/C16H26N2O5/c1-8-23-13(19)11(5)10(4)12-17-14(20)16(6,9(2)3)18(12)15(21)22-7/h9,12H,8H2,1-7H3,(H,17,20)/b11-10-
InChIKeyLQOVREHCPTVOBJ-KHPPLWFESA-N
MW326.39 g/mol
LogP1.82
Rot. Bonds4

About methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate

methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate (PubChem CID 70404308) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate
PubChem CID70404308
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Namemethyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate
SMILESCCOC(=O)/C(C)=C(/C)C1NC(=O)C(C)(C(C)C)N1C(=O)OC
InChIInChI=1S/C16H26N2O5/c1-8-23-13(19)11(5)10(4)12-17-14(20)16(6,9(2)3)18(12)15(21)22-7/h9,12H,8H2,1-7H3,(H,17,20)/b11-10-
InChIKeyLQOVREHCPTVOBJ-KHPPLWFESA-N
XLogP1.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate?
The IUPAC name of methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate (CID 70404308) is methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate?
The canonical SMILES for methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate is CCOC(=O)/C(C)=C(/C)C1NC(=O)C(C)(C(C)C)N1C(=O)OC.
What is the InChIKey of methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate?
The InChIKey is LQOVREHCPTVOBJ-KHPPLWFESA-N. The full InChI is InChI=1S/C16H26N2O5/c1-8-23-13(19)11(5)10(4)12-17-14(20)16(6,9(2)3)18(12)15(21)22-7/h9,12H,8H2,1-7H3,(H,17,20)/b11-10-.
What are the key properties of methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate?
methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-4-ethoxy-3-methyl-4-oxobut-2-en-2-yl]-5-methyl-4-oxo-5-propan-2-ylimidazolidine-1-carboxylate is sourced from PubChem (CID 70404308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).