9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate

C31H59NO5 — CID 155301817

IUPAC9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate
SMILESCC(CCCCCCCOC(=O)C1CC(C)(C)CCC(C)(C)C1)OC(=O)C1CC(C)(C)NC(C)(C)C1.O
InChIInChI=1S/C31H57NO4.H2O/c1-23(36-27(34)25-21-30(6,7)32-31(8,9)22-25)15-13-11-10-12-14-18-35-26(33)24-19-28(2,3)16-17-29(4,5)20-24;/h23-25,32H,10-22H2,1-9H3;1H2
InChIKeyWFHIFDWKYYTANV-UHFFFAOYSA-N
MW525.82 g/mol
LogP6.78
Rot. Bonds11

About 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate

9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate (PubChem CID 155301817) has the molecular formula C31H59NO5 and a molecular weight of 525.82 g/mol. Its IUPAC name is 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate.

Molecular Properties

Compound Name9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate
PubChem CID155301817
Molecular FormulaC31H59NO5
Molecular Weight525.82 g/mol
Exact Mass525.44
IUPAC Name9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate
SMILESCC(CCCCCCCOC(=O)C1CC(C)(C)CCC(C)(C)C1)OC(=O)C1CC(C)(C)NC(C)(C)C1.O
InChIInChI=1S/C31H57NO4.H2O/c1-23(36-27(34)25-21-30(6,7)32-31(8,9)22-25)15-13-11-10-12-14-18-35-26(33)24-19-28(2,3)16-17-29(4,5)20-24;/h23-25,32H,10-22H2,1-9H3;1H2
InChIKeyWFHIFDWKYYTANV-UHFFFAOYSA-N
XLogP6.78
TPSA96.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate 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

3-(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxybutyl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate
CID 155039441
3-(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxybutyl 2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 155039442
11,12,12-tris[(2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carbonyl)oxy]dodecyl 2,2,6-trimethyl-6-propan-2-ylpiperidine-4-carboxylate
CID 121247917
6-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyoctyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138723933
8-(2,2,6,6-tetramethylpiperidine-4-carbonyl)oxyoctyl 2,2,6,6-tetramethylpiperidine-4-carboxylate;3,3,5,5-tetramethyl-1-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 67745067
7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138723922
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
2-phenylethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 150487306
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155

Frequently Asked Questions

What is the IUPAC name of 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate?
The IUPAC name of 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate (CID 155301817) is 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate.
What is the SMILES notation for 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate?
The canonical SMILES for 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate is CC(CCCCCCCOC(=O)C1CC(C)(C)CCC(C)(C)C1)OC(=O)C1CC(C)(C)NC(C)(C)C1.O.
What is the InChIKey of 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate?
The InChIKey is WFHIFDWKYYTANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57NO4.H2O/c1-23(36-27(34)25-21-30(6,7)32-31(8,9)22-25)15-13-11-10-12-14-18-35-26(33)24-19-28(2,3)16-17-29(4,5)20-24;/h23-25,32H,10-22H2,1-9H3;1H2.
What are the key properties of 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate?
9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate has a molecular weight of 525.82 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3,6,6-tetramethylcycloheptanecarbonyl)oxynonan-2-yl 2,2,6,6-tetramethylpiperidine-4-carboxylate;hydrate is sourced from PubChem (CID 155301817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).