5,6-ditert-butyl-1-propylazepane-2,4,7-trione

C17H29NO3 — CID 59996915

IUPAC5,6-ditert-butyl-1-propylazepane-2,4,7-trione
SMILESCCCN1C(=O)CC(=O)C(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C17H29NO3/c1-8-9-18-12(20)10-11(19)13(16(2,3)4)14(15(18)21)17(5,6)7/h13-14H,8-10H2,1-7H3
InChIKeyJJEOUHUFTANGTO-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.05
Rot. Bonds2

About 5,6-ditert-butyl-1-propylazepane-2,4,7-trione

5,6-ditert-butyl-1-propylazepane-2,4,7-trione (PubChem CID 59996915) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-propylazepane-2,4,7-trione.

Molecular Properties

Compound Name5,6-ditert-butyl-1-propylazepane-2,4,7-trione
PubChem CID59996915
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name5,6-ditert-butyl-1-propylazepane-2,4,7-trione
SMILESCCCN1C(=O)CC(=O)C(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C17H29NO3/c1-8-9-18-12(20)10-11(19)13(16(2,3)4)14(15(18)21)17(5,6)7/h13-14H,8-10H2,1-7H3
InChIKeyJJEOUHUFTANGTO-UHFFFAOYSA-N
XLogP3.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-propylazepane-2,4,7-trione?
The IUPAC name of 5,6-ditert-butyl-1-propylazepane-2,4,7-trione (CID 59996915) is 5,6-ditert-butyl-1-propylazepane-2,4,7-trione.
What is the SMILES notation for 5,6-ditert-butyl-1-propylazepane-2,4,7-trione?
The canonical SMILES for 5,6-ditert-butyl-1-propylazepane-2,4,7-trione is CCCN1C(=O)CC(=O)C(C(C)(C)C)C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-propylazepane-2,4,7-trione?
The InChIKey is JJEOUHUFTANGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-8-9-18-12(20)10-11(19)13(16(2,3)4)14(15(18)21)17(5,6)7/h13-14H,8-10H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-propylazepane-2,4,7-trione?
5,6-ditert-butyl-1-propylazepane-2,4,7-trione has a molecular weight of 295.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-propylazepane-2,4,7-trione is sourced from PubChem (CID 59996915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).