4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid

C33H53NO7 — CID 139948137

IUPAC4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(ON1C(C)(C)CC(OC(=O)CCC(=O)O)CC1(C)C)c1ccccc1
InChIInChI=1S/C33H53NO7/c1-6-7-8-9-10-11-12-13-17-20-30(37)39-25-28(26-18-15-14-16-19-26)41-34-32(2,3)23-27(24-33(34,4)5)40-31(38)22-21-29(35)36/h14-16,18-19,27-28H,6-13,17,20-25H2,1-5H3,(H,35,36)
InChIKeyUXBDPZRFVAMSCP-UHFFFAOYSA-N
MW575.79 g/mol
LogP7.55
Rot. Bonds19

About 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid

4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid (PubChem CID 139948137) has the molecular formula C33H53NO7 and a molecular weight of 575.79 g/mol. Its IUPAC name is 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid
PubChem CID139948137
Molecular FormulaC33H53NO7
Molecular Weight575.79 g/mol
Exact Mass575.38
IUPAC Name4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(ON1C(C)(C)CC(OC(=O)CCC(=O)O)CC1(C)C)c1ccccc1
InChIInChI=1S/C33H53NO7/c1-6-7-8-9-10-11-12-13-17-20-30(37)39-25-28(26-18-15-14-16-19-26)41-34-32(2,3)23-27(24-33(34,4)5)40-31(38)22-21-29(35)36/h14-16,18-19,27-28H,6-13,17,20-25H2,1-5H3,(H,35,36)
InChIKeyUXBDPZRFVAMSCP-UHFFFAOYSA-N
XLogP7.55
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate
CID 21361323
[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate
CID 21361369
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] undecanoate
CID 21361324
4-oxo-4-(2,2,6,6-tetramethyl-1-undecoxypiperidin-4-yl)oxybutanoic acid
CID 155213134
10-oxo-10-(2,2,6,6-tetramethyl-1-octylpiperidin-4-yl)oxydecanoic acid
CID 150087158
bis[1-[4-[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]ethyl] decanedioate
CID 20771162
4-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl)oxy-4-oxobutanoic acid
CID 67533775
10-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-10-oxodecanoic acid
CID 66790279
4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566
4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid
CID 101278555
[1-(2-hydroxy-2-methylpropoxy)-2,2,6,6-tetramethylpiperidin-4-yl] octanoate
CID 67968303
10-oxo-10-(2,2,6,6-tetramethyl-1-thiophen-2-ylpiperidin-4-yl)oxydecanoic acid
CID 150779656

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid (CID 139948137) is 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid is CCCCCCCCCCCC(=O)OCC(ON1C(C)(C)CC(OC(=O)CCC(=O)O)CC1(C)C)c1ccccc1.
What is the InChIKey of 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid?
The InChIKey is UXBDPZRFVAMSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO7/c1-6-7-8-9-10-11-12-13-17-20-30(37)39-25-28(26-18-15-14-16-19-26)41-34-32(2,3)23-27(24-33(34,4)5)40-31(38)22-21-29(35)36/h14-16,18-19,27-28H,6-13,17,20-25H2,1-5H3,(H,35,36).
What are the key properties of 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid?
4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid has a molecular weight of 575.79 g/mol, XLogP of 7.55, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 139948137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).