cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate

C21H39NO2 — CID 146020972

IUPACcyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate
SMILESCC1(C)CCN(CC(=O)OC2CCCCCCCCCCC2)CC1
InChIInChI=1S/C21H39NO2/c1-21(2)14-16-22(17-15-21)18-20(23)24-19-12-10-8-6-4-3-5-7-9-11-13-19/h19H,3-18H2,1-2H3
InChIKeyIUZZXOHVWJEZEH-UHFFFAOYSA-N
MW337.55 g/mol
LogP5.32
Rot. Bonds3

About cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate

cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate (PubChem CID 146020972) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate.

Molecular Properties

Compound Namecyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate
PubChem CID146020972
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Namecyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate
SMILESCC1(C)CCN(CC(=O)OC2CCCCCCCCCCC2)CC1
InChIInChI=1S/C21H39NO2/c1-21(2)14-16-22(17-15-21)18-20(23)24-19-12-10-8-6-4-3-5-7-9-11-13-19/h19H,3-18H2,1-2H3
InChIKeyIUZZXOHVWJEZEH-UHFFFAOYSA-N
XLogP5.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate?
The IUPAC name of cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate (CID 146020972) is cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate.
What is the SMILES notation for cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate?
The canonical SMILES for cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate is CC1(C)CCN(CC(=O)OC2CCCCCCCCCCC2)CC1.
What is the InChIKey of cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate?
The InChIKey is IUZZXOHVWJEZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2/c1-21(2)14-16-22(17-15-21)18-20(23)24-19-12-10-8-6-4-3-5-7-9-11-13-19/h19H,3-18H2,1-2H3.
What are the key properties of cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate?
cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate has a molecular weight of 337.55 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 2-(4,4-dimethylpiperidin-1-yl)acetate is sourced from PubChem (CID 146020972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).