1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine

C31H59NO — CID 166733418

IUPAC1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine
SMILESCCCCCCCC(CCCCCC)CN1CCC(O[C@H](C)C#CC(C)CCCCC)CC1
InChIInChI=1S/C31H59NO/c1-6-9-12-14-17-20-30(19-16-13-10-7-2)27-32-25-23-31(24-26-32)33-29(5)22-21-28(4)18-15-11-8-3/h28-31H,6-20,23-27H2,1-5H3/t28?,29-,30?/m1/s1
InChIKeyRDWMXYYAUJQTSG-FNPAZFQPSA-N
MW461.82 g/mol
LogP9.02
Rot. Bonds19

About 1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine

1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine (PubChem CID 166733418) has the molecular formula C31H59NO and a molecular weight of 461.82 g/mol. Its IUPAC name is 1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine.

Molecular Properties

Compound Name1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine
PubChem CID166733418
Molecular FormulaC31H59NO
Molecular Weight461.82 g/mol
Exact Mass461.46
IUPAC Name1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine
SMILESCCCCCCCC(CCCCCC)CN1CCC(O[C@H](C)C#CC(C)CCCCC)CC1
InChIInChI=1S/C31H59NO/c1-6-9-12-14-17-20-30(19-16-13-10-7-2)27-32-25-23-31(24-26-32)33-29(5)22-21-28(4)18-15-11-8-3/h28-31H,6-20,23-27H2,1-5H3/t28?,29-,30?/m1/s1
InChIKeyRDWMXYYAUJQTSG-FNPAZFQPSA-N
XLogP9.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.82
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylhexyl)-4-[(2R)-5-methylhex-3-yn-2-yl]oxypiperidine
CID 170063115
4-(5-hexylundecyl)-1-(2-propylhexyl)piperidine
CID 166733134
4-(2-chloroethoxy)-1-(2-ethylhexyl)piperidine
CID 82701804
3,3-difluoro-1-(2-heptylnonyl)pyrrolidine
CID 130348172
4-(1-chloroethyl)-1-(2-ethylhexyl)piperidine
CID 106837967
N-[3-[[1-(2-hexyloctyl)piperidin-4-yl]methoxy]propyl]decan-3-amine
CID 170064981
4-bromo-1-(2-ethylhexyl)piperidine
CID 80678889
3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine
CID 170065246
1-(2-ethylhexyl)-4,6-dimethyl-1,5-diazocane
CID 107817900
1-(4-propan-2-ylpiperidin-1-yl)hexan-2-amine
CID 103497519
5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one
CID 170063110
N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine
CID 166800689

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine?
The IUPAC name of 1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine (CID 166733418) is 1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine.
What is the SMILES notation for 1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine?
The canonical SMILES for 1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine is CCCCCCCC(CCCCCC)CN1CCC(O[C@H](C)C#CC(C)CCCCC)CC1.
What is the InChIKey of 1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine?
The InChIKey is RDWMXYYAUJQTSG-FNPAZFQPSA-N. The full InChI is InChI=1S/C31H59NO/c1-6-9-12-14-17-20-30(19-16-13-10-7-2)27-32-25-23-31(24-26-32)33-29(5)22-21-28(4)18-15-11-8-3/h28-31H,6-20,23-27H2,1-5H3/t28?,29-,30?/m1/s1.
What are the key properties of 1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine?
1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine has a molecular weight of 461.82 g/mol, XLogP of 9.02, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexylnonyl)-4-[(2R)-5-methyldec-3-yn-2-yl]oxypiperidine is sourced from PubChem (CID 166733418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).