4-tert-butyl-2-ethylazepan-3-one

C12H23NO — CID 57173172

IUPAC4-tert-butyl-2-ethylazepan-3-one
SMILESCCC1NCCCC(C(C)(C)C)C1=O
InChIInChI=1S/C12H23NO/c1-5-10-11(14)9(12(2,3)4)7-6-8-13-10/h9-10,13H,5-8H2,1-4H3
InChIKeyTVZCRHJFYZGRCH-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.38
Rot. Bonds1

About 4-tert-butyl-2-ethylazepan-3-one

4-tert-butyl-2-ethylazepan-3-one (PubChem CID 57173172) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-tert-butyl-2-ethylazepan-3-one.

Molecular Properties

Compound Name4-tert-butyl-2-ethylazepan-3-one
PubChem CID57173172
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-tert-butyl-2-ethylazepan-3-one
SMILESCCC1NCCCC(C(C)(C)C)C1=O
InChIInChI=1S/C12H23NO/c1-5-10-11(14)9(12(2,3)4)7-6-8-13-10/h9-10,13H,5-8H2,1-4H3
InChIKeyTVZCRHJFYZGRCH-UHFFFAOYSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-ethylazepan-3-one?
The IUPAC name of 4-tert-butyl-2-ethylazepan-3-one (CID 57173172) is 4-tert-butyl-2-ethylazepan-3-one.
What is the SMILES notation for 4-tert-butyl-2-ethylazepan-3-one?
The canonical SMILES for 4-tert-butyl-2-ethylazepan-3-one is CCC1NCCCC(C(C)(C)C)C1=O.
What is the InChIKey of 4-tert-butyl-2-ethylazepan-3-one?
The InChIKey is TVZCRHJFYZGRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-10-11(14)9(12(2,3)4)7-6-8-13-10/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-2-ethylazepan-3-one?
4-tert-butyl-2-ethylazepan-3-one has a molecular weight of 197.32 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-ethylazepan-3-one is sourced from PubChem (CID 57173172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).