1,5-ditert-butylazepane-2,4-dione

C14H25NO2 — CID 23591878

IUPAC1,5-ditert-butylazepane-2,4-dione
SMILESCC(C)(C)C1CCN(C(C)(C)C)C(=O)CC1=O
InChIInChI=1S/C14H25NO2/c1-13(2,3)10-7-8-15(14(4,5)6)12(17)9-11(10)16/h10H,7-9H2,1-6H3
InChIKeySLRIBUNHPOOOJG-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.64
Rot. Bonds

About 1,5-ditert-butylazepane-2,4-dione

1,5-ditert-butylazepane-2,4-dione (PubChem CID 23591878) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1,5-ditert-butylazepane-2,4-dione.

Molecular Properties

Compound Name1,5-ditert-butylazepane-2,4-dione
PubChem CID23591878
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1,5-ditert-butylazepane-2,4-dione
SMILESCC(C)(C)C1CCN(C(C)(C)C)C(=O)CC1=O
InChIInChI=1S/C14H25NO2/c1-13(2,3)10-7-8-15(14(4,5)6)12(17)9-11(10)16/h10H,7-9H2,1-6H3
InChIKeySLRIBUNHPOOOJG-UHFFFAOYSA-N
XLogP2.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.64
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 1,5-ditert-butylazepane-2,4-dione?
The IUPAC name of 1,5-ditert-butylazepane-2,4-dione (CID 23591878) is 1,5-ditert-butylazepane-2,4-dione.
What is the SMILES notation for 1,5-ditert-butylazepane-2,4-dione?
The canonical SMILES for 1,5-ditert-butylazepane-2,4-dione is CC(C)(C)C1CCN(C(C)(C)C)C(=O)CC1=O.
What is the InChIKey of 1,5-ditert-butylazepane-2,4-dione?
The InChIKey is SLRIBUNHPOOOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-13(2,3)10-7-8-15(14(4,5)6)12(17)9-11(10)16/h10H,7-9H2,1-6H3.
What are the key properties of 1,5-ditert-butylazepane-2,4-dione?
1,5-ditert-butylazepane-2,4-dione has a molecular weight of 239.36 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butylazepane-2,4-dione is sourced from PubChem (CID 23591878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).