3-imino-5,5,7,7-tetramethyloctan-4-one

C12H23NO — CID 123844466

IUPAC3-imino-5,5,7,7-tetramethyloctan-4-one
SMILES[H]/N=C(\CC)C(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C12H23NO/c1-7-9(13)10(14)12(5,6)8-11(2,3)4/h13H,7-8H2,1-6H3/b13-9+
InChIKeyZWXBXSQYOUCGSF-UKTHLTGXSA-N
MW197.32 g/mol
LogP3.45
Rot. Bonds4

About 3-imino-5,5,7,7-tetramethyloctan-4-one

3-imino-5,5,7,7-tetramethyloctan-4-one (PubChem CID 123844466) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-imino-5,5,7,7-tetramethyloctan-4-one.

Molecular Properties

Compound Name3-imino-5,5,7,7-tetramethyloctan-4-one
PubChem CID123844466
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-imino-5,5,7,7-tetramethyloctan-4-one
SMILES[H]/N=C(\CC)C(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C12H23NO/c1-7-9(13)10(14)12(5,6)8-11(2,3)4/h13H,7-8H2,1-6H3/b13-9+
InChIKeyZWXBXSQYOUCGSF-UKTHLTGXSA-N
XLogP3.45
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,3,5,5-tetramethylhexan-2-imine
CID 139333872
2-imino-4,4-dimethylpentanoic acid
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ethyl 2-diazo-4,4,6,6-tetramethyl-3-oxoheptanoate
CID 136635269
N-ethyl-N,2,2,4,4-pentamethylpentanamide
CID 149411745
3,5,5,7,7-pentamethyloctan-4-one
CID 91183848
2-iminohexanoic acid
CID 54447751
sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid
CID 155718437
2,2,4,4-tetramethyl-N-propylpentanamide
CID 144742473
4,6,6-trimethyl-4-sulfanylheptan-3-one
CID 167059543
2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid
CID 118042012
3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide
CID 173446881
6,6,6-trifluoro-3,5-diiminohexan-2-one
CID 123221131

Frequently Asked Questions

What is the IUPAC name of 3-imino-5,5,7,7-tetramethyloctan-4-one?
The IUPAC name of 3-imino-5,5,7,7-tetramethyloctan-4-one (CID 123844466) is 3-imino-5,5,7,7-tetramethyloctan-4-one.
What is the SMILES notation for 3-imino-5,5,7,7-tetramethyloctan-4-one?
The canonical SMILES for 3-imino-5,5,7,7-tetramethyloctan-4-one is [H]/N=C(\CC)C(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of 3-imino-5,5,7,7-tetramethyloctan-4-one?
The InChIKey is ZWXBXSQYOUCGSF-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H23NO/c1-7-9(13)10(14)12(5,6)8-11(2,3)4/h13H,7-8H2,1-6H3/b13-9+.
What are the key properties of 3-imino-5,5,7,7-tetramethyloctan-4-one?
3-imino-5,5,7,7-tetramethyloctan-4-one has a molecular weight of 197.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5,5,7,7-tetramethyloctan-4-one is sourced from PubChem (CID 123844466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).