4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H25NO2 — CID 102460810

IUPAC4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCN1C(=O)C2C(C1=O)C1(C)CC2(C)C(C)=C1C
InChIInChI=1S/C17H25NO2/c1-6-7-8-18-14(19)12-13(15(18)20)17(5)9-16(12,4)10(2)11(17)3/h12-13H,6-9H2,1-5H3
InChIKeyOEKCIULGBSFXOF-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.15
Rot. Bonds3

About 4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 102460810) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID102460810
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCN1C(=O)C2C(C1=O)C1(C)CC2(C)C(C)=C1C
InChIInChI=1S/C17H25NO2/c1-6-7-8-18-14(19)12-13(15(18)20)17(5)9-16(12,4)10(2)11(17)3/h12-13H,6-9H2,1-5H3
InChIKeyOEKCIULGBSFXOF-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 102460810) is 4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCN1C(=O)C2C(C1=O)C1(C)CC2(C)C(C)=C1C.
What is the InChIKey of 4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OEKCIULGBSFXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-6-7-8-18-14(19)12-13(15(18)20)17(5)9-16(12,4)10(2)11(17)3/h12-13H,6-9H2,1-5H3.
What are the key properties of 4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 275.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,7,8,9-tetramethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 102460810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).