1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine

C27H53NO2 — CID 13264227

IUPAC1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine
SMILESCCCCCCCCCC1(CCCCCCCCC)OCC(CN2CCCCC2)O1
InChIInChI=1S/C27H53NO2/c1-3-5-7-9-11-13-16-20-27(21-17-14-12-10-8-6-4-2)29-25-26(30-27)24-28-22-18-15-19-23-28/h26H,3-25H2,1-2H3
InChIKeyKMLVHWFYZAXQMV-UHFFFAOYSA-N
MW423.73 g/mol
LogP7.87
Rot. Bonds18

About 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine

1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine (PubChem CID 13264227) has the molecular formula C27H53NO2 and a molecular weight of 423.73 g/mol. Its IUPAC name is 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine
PubChem CID13264227
Molecular FormulaC27H53NO2
Molecular Weight423.73 g/mol
Exact Mass423.41
IUPAC Name1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine
SMILESCCCCCCCCCC1(CCCCCCCCC)OCC(CN2CCCCC2)O1
InChIInChI=1S/C27H53NO2/c1-3-5-7-9-11-13-16-20-27(21-17-14-12-10-8-6-4-2)29-25-26(30-27)24-28-22-18-15-19-23-28/h26H,3-25H2,1-2H3
InChIKeyKMLVHWFYZAXQMV-UHFFFAOYSA-N
XLogP7.87
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine?
The IUPAC name of 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine (CID 13264227) is 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine.
What is the SMILES notation for 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine?
The canonical SMILES for 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine is CCCCCCCCCC1(CCCCCCCCC)OCC(CN2CCCCC2)O1.
What is the InChIKey of 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine?
The InChIKey is KMLVHWFYZAXQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO2/c1-3-5-7-9-11-13-16-20-27(21-17-14-12-10-8-6-4-2)29-25-26(30-27)24-28-22-18-15-19-23-28/h26H,3-25H2,1-2H3.
What are the key properties of 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine?
1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine has a molecular weight of 423.73 g/mol, XLogP of 7.87, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-di(nonyl)-1,3-dioxolan-4-yl]methyl]piperidine is sourced from PubChem (CID 13264227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).