diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate

C22H39NO6 — CID 11101730

IUPACdiethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate
SMILESCCOC(=O)C(CCC/C=C/OC)(ON1C(C)(C)CCCC1(C)C)C(=O)OCC
InChIInChI=1S/C22H39NO6/c1-8-27-18(24)22(19(25)28-9-2,16-11-10-12-17-26-7)29-23-20(3,4)14-13-15-21(23,5)6/h12,17H,8-11,13-16H2,1-7H3/b17-12+
InChIKeySPSJZSPIUYFBHH-SFQUDFHCSA-N
MW413.56 g/mol
LogP4.16
Rot. Bonds11

About diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate

diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate (PubChem CID 11101730) has the molecular formula C22H39NO6 and a molecular weight of 413.56 g/mol. Its IUPAC name is diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate
PubChem CID11101730
Molecular FormulaC22H39NO6
Molecular Weight413.56 g/mol
Exact Mass413.28
IUPAC Namediethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate
SMILESCCOC(=O)C(CCC/C=C/OC)(ON1C(C)(C)CCCC1(C)C)C(=O)OCC
InChIInChI=1S/C22H39NO6/c1-8-27-18(24)22(19(25)28-9-2,16-11-10-12-17-26-7)29-23-20(3,4)14-13-15-21(23,5)6/h12,17H,8-11,13-16H2,1-7H3/b17-12+
InChIKeySPSJZSPIUYFBHH-SFQUDFHCSA-N
XLogP4.16
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate?
The IUPAC name of diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate (CID 11101730) is diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate.
What is the SMILES notation for diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate?
The canonical SMILES for diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate is CCOC(=O)C(CCC/C=C/OC)(ON1C(C)(C)CCCC1(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate?
The InChIKey is SPSJZSPIUYFBHH-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H39NO6/c1-8-27-18(24)22(19(25)28-9-2,16-11-10-12-17-26-7)29-23-20(3,4)14-13-15-21(23,5)6/h12,17H,8-11,13-16H2,1-7H3/b17-12+.
What are the key properties of diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate?
diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate has a molecular weight of 413.56 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-5-methoxypent-4-enyl]-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanedioate is sourced from PubChem (CID 11101730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).