5,5-dimethylazepan-3-one

C8H15NO — CID 82594303

IUPAC5,5-dimethylazepan-3-one
SMILESCC1(C)CCNCC(=O)C1
InChIInChI=1S/C8H15NO/c1-8(2)3-4-9-6-7(10)5-8/h9H,3-6H2,1-2H3
InChIKeyWHJCAIZTEZPQEY-UHFFFAOYSA-N
MW141.21 g/mol
LogP0.97
Rot. Bonds

About 5,5-dimethylazepan-3-one

5,5-dimethylazepan-3-one (PubChem CID 82594303) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 5,5-dimethylazepan-3-one.

Molecular Properties

Compound Name5,5-dimethylazepan-3-one
PubChem CID82594303
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name5,5-dimethylazepan-3-one
SMILESCC1(C)CCNCC(=O)C1
InChIInChI=1S/C8H15NO/c1-8(2)3-4-9-6-7(10)5-8/h9H,3-6H2,1-2H3
InChIKeyWHJCAIZTEZPQEY-UHFFFAOYSA-N
XLogP0.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylazepan-3-one?
The IUPAC name of 5,5-dimethylazepan-3-one (CID 82594303) is 5,5-dimethylazepan-3-one.
What is the SMILES notation for 5,5-dimethylazepan-3-one?
The canonical SMILES for 5,5-dimethylazepan-3-one is CC1(C)CCNCC(=O)C1.
What is the InChIKey of 5,5-dimethylazepan-3-one?
The InChIKey is WHJCAIZTEZPQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-8(2)3-4-9-6-7(10)5-8/h9H,3-6H2,1-2H3.
What are the key properties of 5,5-dimethylazepan-3-one?
5,5-dimethylazepan-3-one has a molecular weight of 141.21 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylazepan-3-one is sourced from PubChem (CID 82594303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).