5,6-ditert-butyl-1-propylazepane-2,4-dione

C17H31NO2 — CID 59996867

IUPAC5,6-ditert-butyl-1-propylazepane-2,4-dione
SMILESCCCN1CC(C(C)(C)C)C(C(C)(C)C)C(=O)CC1=O
InChIInChI=1S/C17H31NO2/c1-8-9-18-11-12(16(2,3)4)15(17(5,6)7)13(19)10-14(18)20/h12,15H,8-11H2,1-7H3
InChIKeyGVCSYRABJHEPLM-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.52
Rot. Bonds2

About 5,6-ditert-butyl-1-propylazepane-2,4-dione

5,6-ditert-butyl-1-propylazepane-2,4-dione (PubChem CID 59996867) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-propylazepane-2,4-dione.

Molecular Properties

Compound Name5,6-ditert-butyl-1-propylazepane-2,4-dione
PubChem CID59996867
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name5,6-ditert-butyl-1-propylazepane-2,4-dione
SMILESCCCN1CC(C(C)(C)C)C(C(C)(C)C)C(=O)CC1=O
InChIInChI=1S/C17H31NO2/c1-8-9-18-11-12(16(2,3)4)15(17(5,6)7)13(19)10-14(18)20/h12,15H,8-11H2,1-7H3
InChIKeyGVCSYRABJHEPLM-UHFFFAOYSA-N
XLogP3.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-propylazepane-2,4-dione?
The IUPAC name of 5,6-ditert-butyl-1-propylazepane-2,4-dione (CID 59996867) is 5,6-ditert-butyl-1-propylazepane-2,4-dione.
What is the SMILES notation for 5,6-ditert-butyl-1-propylazepane-2,4-dione?
The canonical SMILES for 5,6-ditert-butyl-1-propylazepane-2,4-dione is CCCN1CC(C(C)(C)C)C(C(C)(C)C)C(=O)CC1=O.
What is the InChIKey of 5,6-ditert-butyl-1-propylazepane-2,4-dione?
The InChIKey is GVCSYRABJHEPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-8-9-18-11-12(16(2,3)4)15(17(5,6)7)13(19)10-14(18)20/h12,15H,8-11H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-propylazepane-2,4-dione?
5,6-ditert-butyl-1-propylazepane-2,4-dione has a molecular weight of 281.44 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-propylazepane-2,4-dione is sourced from PubChem (CID 59996867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).