1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione

C17H25NO2 — CID 68820478

IUPAC1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione
SMILESCCCCC(CC)CN1C(=O)C2(CC3C=CC2C3)C1=O
InChIInChI=1S/C17H25NO2/c1-3-5-6-12(4-2)11-18-15(19)17(16(18)20)10-13-7-8-14(17)9-13/h7-8,12-14H,3-6,9-11H2,1-2H3
InChIKeyGUZHXBSRJYDYNJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.15
Rot. Bonds6

About 1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione

1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione (PubChem CID 68820478) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione.

Molecular Properties

Compound Name1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione
PubChem CID68820478
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione
SMILESCCCCC(CC)CN1C(=O)C2(CC3C=CC2C3)C1=O
InChIInChI=1S/C17H25NO2/c1-3-5-6-12(4-2)11-18-15(19)17(16(18)20)10-13-7-8-14(17)9-13/h7-8,12-14H,3-6,9-11H2,1-2H3
InChIKeyGUZHXBSRJYDYNJ-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,7S)-4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25141463
(1S,2R,6R,7R)-4-[(2S)-2-ethylhexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99937750
2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 70653710
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952
4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141462977
4-(3-ethylheptyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141462984
1-(2-ethylhexyl)-3-methyl-1,3-diazinane-2,4,6-trione
CID 21307382
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
3-(2-ethylhexyl)-5-methyl-1,3-oxazolidine-2,4-dione
CID 121014355
3-(2-butylimidazol-1-yl)-1-(2-ethylhexyl)pyrrolidine-2,5-dione
CID 150173653
3-(2-ethylhexyl)-1-methylpyrimidine-2,4-dione
CID 63812378

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione?
The IUPAC name of 1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione (CID 68820478) is 1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione.
What is the SMILES notation for 1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione?
The canonical SMILES for 1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione is CCCCC(CC)CN1C(=O)C2(CC3C=CC2C3)C1=O.
What is the InChIKey of 1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione?
The InChIKey is GUZHXBSRJYDYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-6-12(4-2)11-18-15(19)17(16(18)20)10-13-7-8-14(17)9-13/h7-8,12-14H,3-6,9-11H2,1-2H3.
What are the key properties of 1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione?
1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione has a molecular weight of 275.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)spiro[azetidine-3,5'-bicyclo[2.2.1]hept-2-ene]-2,4-dione is sourced from PubChem (CID 68820478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).