8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one

C19H39NO — CID 176560184

IUPAC8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one
SMILESCCC(C)(CC(=O)C(C)(C)C)CC(C)(C)CNC(C)(C)C
InChIInChI=1S/C19H39NO/c1-11-19(10,12-15(21)16(2,3)4)13-18(8,9)14-20-17(5,6)7/h20H,11-14H2,1-10H3
InChIKeyRNNVKPHYPXUMGX-UHFFFAOYSA-N
MW297.53 g/mol
LogP5.21
Rot. Bonds7

About 8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one

8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one (PubChem CID 176560184) has the molecular formula C19H39NO and a molecular weight of 297.53 g/mol. Its IUPAC name is 8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one.

Molecular Properties

Compound Name8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one
PubChem CID176560184
Molecular FormulaC19H39NO
Molecular Weight297.53 g/mol
Exact Mass297.30
IUPAC Name8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one
SMILESCCC(C)(CC(=O)C(C)(C)C)CC(C)(C)CNC(C)(C)C
InChIInChI=1S/C19H39NO/c1-11-19(10,12-15(21)16(2,3)4)13-18(8,9)14-20-17(5,6)7/h20H,11-14H2,1-10H3
InChIKeyRNNVKPHYPXUMGX-UHFFFAOYSA-N
XLogP5.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one?
The IUPAC name of 8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one (CID 176560184) is 8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one.
What is the SMILES notation for 8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one?
The canonical SMILES for 8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one is CCC(C)(CC(=O)C(C)(C)C)CC(C)(C)CNC(C)(C)C.
What is the InChIKey of 8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one?
The InChIKey is RNNVKPHYPXUMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO/c1-11-19(10,12-15(21)16(2,3)4)13-18(8,9)14-20-17(5,6)7/h20H,11-14H2,1-10H3.
What are the key properties of 8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one?
8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one has a molecular weight of 297.53 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(tert-butylamino)-5-ethyl-2,2,5,7,7-pentamethyloctan-3-one is sourced from PubChem (CID 176560184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).