6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate

C41H81NO4 — CID 145422057

IUPAC6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
SMILESCCCCCC(CCCCC)CCOC.CCCCCCCCCC(CCCCCCCCC=O)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C27H51NO3.C14H30O/c1-3-4-5-6-8-11-14-17-25(18-15-12-9-7-10-13-16-23-29)24-31-27(30)26-19-21-28(2)22-20-26;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h23,25-26H,3-22,24H2,1-2H3;14H,4-13H2,1-3H3
InChIKeyZVWHFZOGJKZNSU-UHFFFAOYSA-N
MW652.10 g/mol
LogP11.75
Rot. Bonds31

About 6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate

6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate (PubChem CID 145422057) has the molecular formula C41H81NO4 and a molecular weight of 652.10 g/mol. Its IUPAC name is 6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
PubChem CID145422057
Molecular FormulaC41H81NO4
Molecular Weight652.10 g/mol
Exact Mass651.62
IUPAC Name6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
SMILESCCCCCC(CCCCC)CCOC.CCCCCCCCCC(CCCCCCCCC=O)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C27H51NO3.C14H30O/c1-3-4-5-6-8-11-14-17-25(18-15-12-9-7-10-13-16-23-29)24-31-27(30)26-19-21-28(2)22-20-26;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h23,25-26H,3-22,24H2,1-2H3;14H,4-13H2,1-3H3
InChIKeyZVWHFZOGJKZNSU-UHFFFAOYSA-N
XLogP11.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.10
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate?
The IUPAC name of 6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate (CID 145422057) is 6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for 6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate?
The canonical SMILES for 6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate is CCCCCC(CCCCC)CCOC.CCCCCCCCCC(CCCCCCCCC=O)COC(=O)C1CCN(C)CC1.
What is the InChIKey of 6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate?
The InChIKey is ZVWHFZOGJKZNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO3.C14H30O/c1-3-4-5-6-8-11-14-17-25(18-15-12-9-7-10-13-16-23-29)24-31-27(30)26-19-21-28(2)22-20-26;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2/h23,25-26H,3-22,24H2,1-2H3;14H,4-13H2,1-3H3.
What are the key properties of 6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate?
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate has a molecular weight of 652.10 g/mol, XLogP of 11.75, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 145422057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).