(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate

C15H30NO2+ — CID 154612041

IUPAC(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C15H29NO2/c1-8-13(2,3)12(17)18-11-9-14(4,5)16-15(6,7)10-11/h11,16H,8-10H2,1-7H3/p+1
InChIKeyPCKXVYSOSBEWAR-UHFFFAOYSA-O
MW256.41 g/mol
LogP2.25
Rot. Bonds3

About (2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate

(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate (PubChem CID 154612041) has the molecular formula C15H30NO2+ and a molecular weight of 256.41 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
PubChem CID154612041
Molecular FormulaC15H30NO2+
Molecular Weight256.41 g/mol
Exact Mass256.23
IUPAC Name(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)(C)[NH2+]C(C)(C)C1
InChIInChI=1S/C15H29NO2/c1-8-13(2,3)12(17)18-11-9-14(4,5)16-15(6,7)10-11/h11,16H,8-10H2,1-7H3/p+1
InChIKeyPCKXVYSOSBEWAR-UHFFFAOYSA-O
XLogP2.25
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
(7-chloro-3,11-dioxa-7-azadispiro[5.1.58.36]hexadecan-15-yl) 2,2-dimethylbutanoate
CID 122606101
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,6-dimethylpiperidine-1-carboxylate;sulfanyl 4-(2,2-dimethylbutanoyloxy)-2,2,6,6-tetramethylpiperidine-1-carboxylate
CID 123754573
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4-diethyl-2,4-dimethylpentanedioate
CID 145333560
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
[2,2,4,4-tetramethyl-3-(3-methylpentan-3-yloxy)cyclobutyl] 2,2-dimethylbutanoate
CID 126565313
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
(3-hydroxy-3-methylcyclobutyl) 2,2-dimethylpropanoate
CID 118138159
methane;methyl 2,2-dimethylbutanoate
CID 161256043

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate (CID 154612041) is (2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C)(C)[NH2+]C(C)(C)C1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate?
The InChIKey is PCKXVYSOSBEWAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H29NO2/c1-8-13(2,3)12(17)18-11-9-14(4,5)16-15(6,7)10-11/h11,16H,8-10H2,1-7H3/p+1.
What are the key properties of (2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate?
(2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate has a molecular weight of 256.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-1-ium-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 154612041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).