2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one

C16H31NO — CID 10037923

IUPAC2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one
SMILESCC(C)C/N=C(\CCC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H31NO/c1-12(2)11-17-13(15(3,4)5)9-10-14(18)16(6,7)8/h12H,9-11H2,1-8H3/b17-13+
InChIKeyCUUUZUUNRYRKQB-GHRIWEEISA-N
MW253.43 g/mol
LogP4.52
Rot. Bonds5

About 2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one

2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one (PubChem CID 10037923) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one.

Molecular Properties

Compound Name2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one
PubChem CID10037923
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one
SMILESCC(C)C/N=C(\CCC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H31NO/c1-12(2)11-17-13(15(3,4)5)9-10-14(18)16(6,7)8/h12H,9-11H2,1-8H3/b17-13+
InChIKeyCUUUZUUNRYRKQB-GHRIWEEISA-N
XLogP4.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one?
The IUPAC name of 2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one (CID 10037923) is 2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one.
What is the SMILES notation for 2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one?
The canonical SMILES for 2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one is CC(C)C/N=C(\CCC(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one?
The InChIKey is CUUUZUUNRYRKQB-GHRIWEEISA-N. The full InChI is InChI=1S/C16H31NO/c1-12(2)11-17-13(15(3,4)5)9-10-14(18)16(6,7)8/h12H,9-11H2,1-8H3/b17-13+.
What are the key properties of 2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one?
2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one has a molecular weight of 253.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetramethyl-6-(2-methylpropylimino)octan-3-one is sourced from PubChem (CID 10037923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).