3,4-ditert-butyl-1-propylazepane-2,7-dione

C17H31NO2 — CID 59996893

IUPAC3,4-ditert-butyl-1-propylazepane-2,7-dione
SMILESCCCN1C(=O)CCC(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C17H31NO2/c1-8-11-18-13(19)10-9-12(16(2,3)4)14(15(18)20)17(5,6)7/h12,14H,8-11H2,1-7H3
InChIKeyCYJQNVMPHVVGGS-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.87
Rot. Bonds2

About 3,4-ditert-butyl-1-propylazepane-2,7-dione

3,4-ditert-butyl-1-propylazepane-2,7-dione (PubChem CID 59996893) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-propylazepane-2,7-dione.

Molecular Properties

Compound Name3,4-ditert-butyl-1-propylazepane-2,7-dione
PubChem CID59996893
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name3,4-ditert-butyl-1-propylazepane-2,7-dione
SMILESCCCN1C(=O)CCC(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C17H31NO2/c1-8-11-18-13(19)10-9-12(16(2,3)4)14(15(18)20)17(5,6)7/h12,14H,8-11H2,1-7H3
InChIKeyCYJQNVMPHVVGGS-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-propylazepane-2,7-dione?
The IUPAC name of 3,4-ditert-butyl-1-propylazepane-2,7-dione (CID 59996893) is 3,4-ditert-butyl-1-propylazepane-2,7-dione.
What is the SMILES notation for 3,4-ditert-butyl-1-propylazepane-2,7-dione?
The canonical SMILES for 3,4-ditert-butyl-1-propylazepane-2,7-dione is CCCN1C(=O)CCC(C(C)(C)C)C(C(C)(C)C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1-propylazepane-2,7-dione?
The InChIKey is CYJQNVMPHVVGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-8-11-18-13(19)10-9-12(16(2,3)4)14(15(18)20)17(5,6)7/h12,14H,8-11H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-propylazepane-2,7-dione?
3,4-ditert-butyl-1-propylazepane-2,7-dione has a molecular weight of 281.44 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-propylazepane-2,7-dione is sourced from PubChem (CID 59996893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).