hexyl azocane-2-carboxylate

C14H27NO2 — CID 114239843

IUPAChexyl azocane-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCCCCN1
InChIInChI=1S/C14H27NO2/c1-2-3-4-9-12-17-14(16)13-10-7-5-6-8-11-15-13/h13,15H,2-12H2,1H3
InChIKeyMUICQHNOMFIJQY-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.03
Rot. Bonds6

About hexyl azocane-2-carboxylate

hexyl azocane-2-carboxylate (PubChem CID 114239843) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is hexyl azocane-2-carboxylate.

Molecular Properties

Compound Namehexyl azocane-2-carboxylate
PubChem CID114239843
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namehexyl azocane-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCCCCN1
InChIInChI=1S/C14H27NO2/c1-2-3-4-9-12-17-14(16)13-10-7-5-6-8-11-15-13/h13,15H,2-12H2,1H3
InChIKeyMUICQHNOMFIJQY-UHFFFAOYSA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.03
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

octyl (2R)-piperidine-2-carboxylate
CID 11096763
heptyl pyrrolidine-2-carboxylate
CID 14777077
butyl (2S)-piperidine-2-carboxylate
CID 54130362
propyl piperidine-2-carboxylate
CID 43248024
3-aminopropyl piperidine-2-carboxylate
CID 71376838
(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
CID 176905476
2-ethoxyethyl piperidine-2-carboxylate
CID 61278011
tetradecan-7-yl piperidine-2-carboxylate
CID 167096260
pentyl 4-methylpiperidine-2-carboxylate
CID 114425079
nonyl cyclopentanecarboxylate
CID 575427
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
pentyl piperazine-2-carboxylate
CID 173092252

Frequently Asked Questions

What is the IUPAC name of hexyl azocane-2-carboxylate?
The IUPAC name of hexyl azocane-2-carboxylate (CID 114239843) is hexyl azocane-2-carboxylate.
What is the SMILES notation for hexyl azocane-2-carboxylate?
The canonical SMILES for hexyl azocane-2-carboxylate is CCCCCCOC(=O)C1CCCCCCN1.
What is the InChIKey of hexyl azocane-2-carboxylate?
The InChIKey is MUICQHNOMFIJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-2-3-4-9-12-17-14(16)13-10-7-5-6-8-11-15-13/h13,15H,2-12H2,1H3.
What are the key properties of hexyl azocane-2-carboxylate?
hexyl azocane-2-carboxylate has a molecular weight of 241.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl azocane-2-carboxylate is sourced from PubChem (CID 114239843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).