ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate

C20H35NO2 — CID 13106442

IUPACethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate
SMILESCCCCCCN1CCCC2(CC=CCC2)C1CC(=O)OCC
InChIInChI=1S/C20H35NO2/c1-3-5-6-10-15-21-16-11-14-20(12-8-7-9-13-20)18(21)17-19(22)23-4-2/h7-8,18H,3-6,9-17H2,1-2H3
InChIKeyIVMMKYYYFVYGRF-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.71
Rot. Bonds8

About ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate

ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate (PubChem CID 13106442) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate
PubChem CID13106442
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Nameethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate
SMILESCCCCCCN1CCCC2(CC=CCC2)C1CC(=O)OCC
InChIInChI=1S/C20H35NO2/c1-3-5-6-10-15-21-16-11-14-20(12-8-7-9-13-20)18(21)17-19(22)23-4-2/h7-8,18H,3-6,9-17H2,1-2H3
InChIKeyIVMMKYYYFVYGRF-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate?
The IUPAC name of ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate (CID 13106442) is ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate is CCCCCCN1CCCC2(CC=CCC2)C1CC(=O)OCC.
What is the InChIKey of ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate?
The InChIKey is IVMMKYYYFVYGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-3-5-6-10-15-21-16-11-14-20(12-8-7-9-13-20)18(21)17-19(22)23-4-2/h7-8,18H,3-6,9-17H2,1-2H3.
What are the key properties of ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate?
ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate has a molecular weight of 321.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hexyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate is sourced from PubChem (CID 13106442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).