18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid

C28H53NO3 — CID 54076316

IUPAC18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid
SMILESCC1(C)CC(CCCCCCCCCCCCCCCCCC(=O)O)CC(C)(C)N1C=O
InChIInChI=1S/C28H53NO3/c1-27(2)22-25(23-28(3,4)29(27)24-30)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-26(31)32/h24-25H,5-23H2,1-4H3,(H,31,32)
InChIKeyMJYMZZDDZIYVPC-UHFFFAOYSA-N
MW451.74 g/mol
LogP8.13
Rot. Bonds19

About 18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid

18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid (PubChem CID 54076316) has the molecular formula C28H53NO3 and a molecular weight of 451.74 g/mol. Its IUPAC name is 18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid.

Molecular Properties

Compound Name18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid
PubChem CID54076316
Molecular FormulaC28H53NO3
Molecular Weight451.74 g/mol
Exact Mass451.40
IUPAC Name18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid
SMILESCC1(C)CC(CCCCCCCCCCCCCCCCCC(=O)O)CC(C)(C)N1C=O
InChIInChI=1S/C28H53NO3/c1-27(2)22-25(23-28(3,4)29(27)24-30)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-26(31)32/h24-25H,5-23H2,1-4H3,(H,31,32)
InChIKeyMJYMZZDDZIYVPC-UHFFFAOYSA-N
XLogP8.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-cyclobutyloctanoic acid
CID 72551210
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
8-cyclopent-3-en-1-yloctanoic acid
CID 177256407
10-oxo-10-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]decanoic acid
CID 11638683
10-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-10-oxodecanoic acid
CID 66790279
1,2,2,4,6,6-hexamethylpiperidine;octadecanoic acid
CID 21292200
16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid
CID 67111658
5-(1-ethylpiperidin-4-yl)pentanoic acid
CID 165463146
8-[3-[[3-[(3-ethylcyclobutyl)methyl]cyclobutyl]methyl]cyclobutyl]octanoic acid
CID 58249014

Frequently Asked Questions

What is the IUPAC name of 18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid?
The IUPAC name of 18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid (CID 54076316) is 18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid.
What is the SMILES notation for 18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid?
The canonical SMILES for 18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid is CC1(C)CC(CCCCCCCCCCCCCCCCCC(=O)O)CC(C)(C)N1C=O.
What is the InChIKey of 18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid?
The InChIKey is MJYMZZDDZIYVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO3/c1-27(2)22-25(23-28(3,4)29(27)24-30)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-26(31)32/h24-25H,5-23H2,1-4H3,(H,31,32).
What are the key properties of 18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid?
18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid has a molecular weight of 451.74 g/mol, XLogP of 8.13, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(1-formyl-2,2,6,6-tetramethylpiperidin-4-yl)octadecanoic acid is sourced from PubChem (CID 54076316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).