bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate

C31H50N2O8 — CID 19922155

IUPACbis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate
SMILESCCOC(=O)/C=C/N1C(C)(C)CC(OC(=O)CC(=O)OC2CC(C)(C)N(/C=C/C(=O)OCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C31H50N2O8/c1-11-38-24(34)13-15-32-28(3,4)18-22(19-29(32,5)6)40-26(36)17-27(37)41-23-20-30(7,8)33(31(9,10)21-23)16-14-25(35)39-12-2/h13-16,22-23H,11-12,17-21H2,1-10H3/b15-13+,16-14+
InChIKeyVCEOXFNXZIPYBE-WXUKJITCSA-N
MW578.75 g/mol
LogP4.66
Rot. Bonds10

About bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate

bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate (PubChem CID 19922155) has the molecular formula C31H50N2O8 and a molecular weight of 578.75 g/mol. Its IUPAC name is bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate.

Molecular Properties

Compound Namebis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate
PubChem CID19922155
Molecular FormulaC31H50N2O8
Molecular Weight578.75 g/mol
Exact Mass578.36
IUPAC Namebis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate
SMILESCCOC(=O)/C=C/N1C(C)(C)CC(OC(=O)CC(=O)OC2CC(C)(C)N(/C=C/C(=O)OCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C31H50N2O8/c1-11-38-24(34)13-15-32-28(3,4)18-22(19-29(32,5)6)40-26(36)17-27(37)41-23-20-30(7,8)33(31(9,10)21-23)16-14-25(35)39-12-2/h13-16,22-23H,11-12,17-21H2,1-10H3/b15-13+,16-14+
InChIKeyVCEOXFNXZIPYBE-WXUKJITCSA-N
XLogP4.66
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate?
The IUPAC name of bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate (CID 19922155) is bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate.
What is the SMILES notation for bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate?
The canonical SMILES for bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate is CCOC(=O)/C=C/N1C(C)(C)CC(OC(=O)CC(=O)OC2CC(C)(C)N(/C=C/C(=O)OCC)C(C)(C)C2)CC1(C)C.
What is the InChIKey of bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate?
The InChIKey is VCEOXFNXZIPYBE-WXUKJITCSA-N. The full InChI is InChI=1S/C31H50N2O8/c1-11-38-24(34)13-15-32-28(3,4)18-22(19-29(32,5)6)40-26(36)17-27(37)41-23-20-30(7,8)33(31(9,10)21-23)16-14-25(35)39-12-2/h13-16,22-23H,11-12,17-21H2,1-10H3/b15-13+,16-14+.
What are the key properties of bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate?
bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate has a molecular weight of 578.75 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2,6,6-tetramethylpiperidin-4-yl] propanedioate is sourced from PubChem (CID 19922155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).