1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium

C21H39NO2Y-2 — CID 146885008

IUPAC1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
SMILES[CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CCC/C(C)=N/CC(C)=O.[Y]
InChIInChI=1S/C12H23O.C9H16NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-4-5-6-8(2)10-7-9(3)11;/h9H,1,8H2,2-7H3;1,4-7H2,2-3H3;/q2*-1;/b;10-8+;
InChIKeyOQFFDMTZKKFYJJ-PWPIVAAGSA-N
MW426.45 g/mol
LogP5.53
Rot. Bonds7

About 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium

1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium (PubChem CID 146885008) has the molecular formula C21H39NO2Y-2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium.

Molecular Properties

Compound Name1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
PubChem CID146885008
Molecular FormulaC21H39NO2Y-2
Molecular Weight426.45 g/mol
Exact Mass426.21
IUPAC Name1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
SMILES[CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CCC/C(C)=N/CC(C)=O.[Y]
InChIInChI=1S/C12H23O.C9H16NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-4-5-6-8(2)10-7-9(3)11;/h9H,1,8H2,2-7H3;1,4-7H2,2-3H3;/q2*-1;/b;10-8+;
InChIKeyOQFFDMTZKKFYJJ-PWPIVAAGSA-N
XLogP5.53
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,7-Trimethyl-5-[2-[(2,7,7-trimethyl-6-oxooctan-4-ylidene)amino]ethylimino]octan-3-one
CID 20210166
(5E)-2,2,6,6-Tetramethyl-5-(propylimino)heptan-3-one
CID 71356048
1-(Butylideneamino)butan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
CID 148750294
1-(Butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
CID 148791418
4-Methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentan-2-ylideneamino)butan-2-one;yttrium
CID 149520880
4-Methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(propylideneamino)pentan-2-one;yttrium
CID 158146615
4-Methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium
CID 161471784
2,2,7,7-Tetramethyl-6-(2-methylpropylimino)octan-3-one
CID 10037923
2,2-dimethyl-5-(C-methyl-N-propan-2-ylcarbonimidoyl)nonan-3-one
CID 10244003
6,6-Dimethyl-5-(2-methylpropylimino)heptan-2-one
CID 10330797

Frequently Asked Questions

What is the IUPAC name of 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The IUPAC name of 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium (CID 146885008) is 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium.
What is the SMILES notation for 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The canonical SMILES for 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium is [CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CCC/C(C)=N/CC(C)=O.[Y].
What is the InChIKey of 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The InChIKey is OQFFDMTZKKFYJJ-PWPIVAAGSA-N. The full InChI is InChI=1S/C12H23O.C9H16NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-4-5-6-8(2)10-7-9(3)11;/h9H,1,8H2,2-7H3;1,4-7H2,2-3H3;/q2*-1;/b;10-8+;.
What are the key properties of 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium has a molecular weight of 426.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium is sourced from PubChem (CID 146885008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).