hexadecan-8-yl piperidine-3-carboxylate

C22H43NO2 — CID 129288016

IUPAChexadecan-8-yl piperidine-3-carboxylate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)C1CCCNC1
InChIInChI=1S/C22H43NO2/c1-3-5-7-9-11-13-17-21(16-12-10-8-6-4-2)25-22(24)20-15-14-18-23-19-20/h20-21,23H,3-19H2,1-2H3
InChIKeyFJRUAWLRUDAZBM-UHFFFAOYSA-N
MW353.59 g/mol
LogP6.01
Rot. Bonds15

About hexadecan-8-yl piperidine-3-carboxylate

hexadecan-8-yl piperidine-3-carboxylate (PubChem CID 129288016) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is hexadecan-8-yl piperidine-3-carboxylate.

Molecular Properties

Compound Namehexadecan-8-yl piperidine-3-carboxylate
PubChem CID129288016
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Namehexadecan-8-yl piperidine-3-carboxylate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)C1CCCNC1
InChIInChI=1S/C22H43NO2/c1-3-5-7-9-11-13-17-21(16-12-10-8-6-4-2)25-22(24)20-15-14-18-23-19-20/h20-21,23H,3-19H2,1-2H3
InChIKeyFJRUAWLRUDAZBM-UHFFFAOYSA-N
XLogP6.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl piperidine-3-carboxylate
CID 13360541
tetradecan-3-yl cyclobutanecarboxylate
CID 544011
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
1-piperidin-3-ylnonan-1-one
CID 116547942
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
tridecan-3-yl cyclopropanecarboxylate
CID 549494
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
tetradecan-7-yl piperidine-2-carboxylate
CID 167096260
(3S)-N-heptan-2-ylpiperidine-3-carboxamide
CID 81123711

Frequently Asked Questions

What is the IUPAC name of hexadecan-8-yl piperidine-3-carboxylate?
The IUPAC name of hexadecan-8-yl piperidine-3-carboxylate (CID 129288016) is hexadecan-8-yl piperidine-3-carboxylate.
What is the SMILES notation for hexadecan-8-yl piperidine-3-carboxylate?
The canonical SMILES for hexadecan-8-yl piperidine-3-carboxylate is CCCCCCCCC(CCCCCCC)OC(=O)C1CCCNC1.
What is the InChIKey of hexadecan-8-yl piperidine-3-carboxylate?
The InChIKey is FJRUAWLRUDAZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO2/c1-3-5-7-9-11-13-17-21(16-12-10-8-6-4-2)25-22(24)20-15-14-18-23-19-20/h20-21,23H,3-19H2,1-2H3.
What are the key properties of hexadecan-8-yl piperidine-3-carboxylate?
hexadecan-8-yl piperidine-3-carboxylate has a molecular weight of 353.59 g/mol, XLogP of 6.01, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-8-yl piperidine-3-carboxylate is sourced from PubChem (CID 129288016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).