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

C21H37NO2 — CID 13106443

IUPACethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate
SMILESCCCCCCCN1CCCC2(CC=CCC2)C1CC(=O)OCC
InChIInChI=1S/C21H37NO2/c1-3-5-6-7-11-16-22-17-12-15-21(13-9-8-10-14-21)19(22)18-20(23)24-4-2/h8-9,19H,3-7,10-18H2,1-2H3
InChIKeyLEWMCRVOTHBMGM-UHFFFAOYSA-N
MW335.53 g/mol
LogP5.10
Rot. Bonds9

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

ethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate (PubChem CID 13106443) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is ethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate
PubChem CID13106443
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Nameethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate
SMILESCCCCCCCN1CCCC2(CC=CCC2)C1CC(=O)OCC
InChIInChI=1S/C21H37NO2/c1-3-5-6-7-11-16-22-17-12-15-21(13-9-8-10-14-21)19(22)18-20(23)24-4-2/h8-9,19H,3-7,10-18H2,1-2H3
InChIKeyLEWMCRVOTHBMGM-UHFFFAOYSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.10
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-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate?
The IUPAC name of ethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate (CID 13106443) is ethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate is CCCCCCCN1CCCC2(CC=CCC2)C1CC(=O)OCC.
What is the InChIKey of ethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate?
The InChIKey is LEWMCRVOTHBMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-3-5-6-7-11-16-22-17-12-15-21(13-9-8-10-14-21)19(22)18-20(23)24-4-2/h8-9,19H,3-7,10-18H2,1-2H3.
What are the key properties of ethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate?
ethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate has a molecular weight of 335.53 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-heptyl-2-azaspiro[5.5]undec-9-en-1-yl)acetate is sourced from PubChem (CID 13106443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).