2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane

C31H61NO — CID 166800842

IUPAC2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane
SMILESCCCCCC(CCCCC)CN1CCC2(CC1)CC(CCCOC(CC)CCCCC)C2
InChIInChI=1S/C31H61NO/c1-5-9-12-16-28(17-13-10-6-2)27-32-22-20-31(21-23-32)25-29(26-31)18-15-24-33-30(8-4)19-14-11-7-3/h28-30H,5-27H2,1-4H3
InChIKeyNDKQDTKDWAIKBQ-UHFFFAOYSA-N
MW463.84 g/mol
LogP9.41
Rot. Bonds20

About 2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane

2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane (PubChem CID 166800842) has the molecular formula C31H61NO and a molecular weight of 463.84 g/mol. Its IUPAC name is 2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane
PubChem CID166800842
Molecular FormulaC31H61NO
Molecular Weight463.84 g/mol
Exact Mass463.48
IUPAC Name2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane
SMILESCCCCCC(CCCCC)CN1CCC2(CC1)CC(CCCOC(CC)CCCCC)C2
InChIInChI=1S/C31H61NO/c1-5-9-12-16-28(17-13-10-6-2)27-32-22-20-31(21-23-32)25-29(26-31)18-15-24-33-30(8-4)19-14-11-7-3/h28-30H,5-27H2,1-4H3
InChIKeyNDKQDTKDWAIKBQ-UHFFFAOYSA-N
XLogP9.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxypropyl)-7-(2-methylpropyl)-7-azaspiro[3.5]nonane
CID 170042273
1-methyl-4-(3-undecan-6-yloxypropyl)piperidine
CID 174499838
ethane;7-ethyl-2-(3-methoxypropyl)-7-azaspiro[3.5]nonane
CID 171838330
ethane;2-(3-ethoxypropyl)-7-ethyl-7-azaspiro[3.5]nonane
CID 164567078
4-(5-hexylundecyl)-1-(2-propylhexyl)piperidine
CID 166733134
3-(2-butylheptyl)-N-tridecan-6-yl-3-azaspiro[5.5]undecan-9-amine
CID 170065246
3,7-didodecoxydodecane
CID 123502949
1-[9-(2-butylhexyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-pentylnonan-1-one
CID 166678575
3,3-difluoro-1-(2-heptylnonyl)pyrrolidine
CID 130348172
N-[3-[[1-(2-hexyloctyl)piperidin-4-yl]methoxy]propyl]decan-3-amine
CID 170064981
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888

Frequently Asked Questions

What is the IUPAC name of 2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane?
The IUPAC name of 2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane (CID 166800842) is 2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane is CCCCCC(CCCCC)CN1CCC2(CC1)CC(CCCOC(CC)CCCCC)C2.
What is the InChIKey of 2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane?
The InChIKey is NDKQDTKDWAIKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO/c1-5-9-12-16-28(17-13-10-6-2)27-32-22-20-31(21-23-32)25-29(26-31)18-15-24-33-30(8-4)19-14-11-7-3/h28-30H,5-27H2,1-4H3.
What are the key properties of 2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane?
2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane has a molecular weight of 463.84 g/mol, XLogP of 9.41, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-octan-3-yloxypropyl)-7-(2-pentylheptyl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 166800842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).