(2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione

C27H43NO4 — CID 159218803

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1.CCCCCCCC(=O)CC(C)=O
InChIInChI=1S/C16H23NO2.C11H20O2/c1-15(2)10-13(11-16(3,4)17-15)19-14(18)12-8-6-5-7-9-12;1-3-4-5-6-7-8-11(13)9-10(2)12/h5-9,13,17H,10-11H2,1-4H3;3-9H2,1-2H3
InChIKeyKRKOMIONFHGLQC-UHFFFAOYSA-N
MW445.64 g/mol
LogP6.05
Rot. Bonds10

About (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione

(2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione (PubChem CID 159218803) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione
PubChem CID159218803
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1.CCCCCCCC(=O)CC(C)=O
InChIInChI=1S/C16H23NO2.C11H20O2/c1-15(2)10-13(11-16(3,4)17-15)19-14(18)12-8-6-5-7-9-12;1-3-4-5-6-7-8-11(13)9-10(2)12/h5-9,13,17H,10-11H2,1-4H3;3-9H2,1-2H3
InChIKeyKRKOMIONFHGLQC-UHFFFAOYSA-N
XLogP6.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl benzoate;undecan-6-one
CID 174958584
butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate
CID 130476048
CID 132915644
CID 132915644
(2,2,6,6-tetramethylpiperidin-4-yl) pyridine-4-carboxylate
CID 19790577
pentadecane-2,4-dione
CID 529775
2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzoic acid
CID 5194167
5-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 70231600
2,2,6,6-tetramethyl-4-(1-phenylethenoxy)piperidine
CID 89240552
(E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid
CID 22289156
bis(2,2,6,6-tetramethylpiperidin-4-yl) naphthalene-2,7-dicarboxylate
CID 118874290
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenoxy]ethenoxy]benzoate
CID 118874362
octanoyl benzoate
CID 15556056

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione (CID 159218803) is (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione is CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1.CCCCCCCC(=O)CC(C)=O.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione?
The InChIKey is KRKOMIONFHGLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C11H20O2/c1-15(2)10-13(11-16(3,4)17-15)19-14(18)12-8-6-5-7-9-12;1-3-4-5-6-7-8-11(13)9-10(2)12/h5-9,13,17H,10-11H2,1-4H3;3-9H2,1-2H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione?
(2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione has a molecular weight of 445.64 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) benzoate;undecane-2,4-dione is sourced from PubChem (CID 159218803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).