[2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate

C20H37NO3 — CID 85370760

IUPAC[2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
SMILESCC(=O)CCCCCCCCCCC1CCC(OC(C)=O)C(C)N1
InChIInChI=1S/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3
InChIKeyAACOWOOKWQCRBQ-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.55
Rot. Bonds12

About [2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate

[2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate (PubChem CID 85370760) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is [2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate.

Molecular Properties

Compound Name[2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
PubChem CID85370760
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name[2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate
SMILESCC(=O)CCCCCCCCCCC1CCC(OC(C)=O)C(C)N1
InChIInChI=1S/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3
InChIKeyAACOWOOKWQCRBQ-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate?
The IUPAC name of [2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate (CID 85370760) is [2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate.
What is the SMILES notation for [2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate?
The canonical SMILES for [2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate is CC(=O)CCCCCCCCCCC1CCC(OC(C)=O)C(C)N1.
What is the InChIKey of [2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate?
The InChIKey is AACOWOOKWQCRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-16(22)12-10-8-6-4-5-7-9-11-13-19-14-15-20(17(2)21-19)24-18(3)23/h17,19-21H,4-15H2,1-3H3.
What are the key properties of [2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate?
[2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate has a molecular weight of 339.52 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(11-oxododecyl)piperidin-3-yl] acetate is sourced from PubChem (CID 85370760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).