1-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium

C21H39NO2Y-2 — CID 148791418

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

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

1-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium (PubChem CID 148791418) has the molecular formula C21H39NO2Y-2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium.

Molecular Properties

Compound Name1-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
PubChem CID148791418
Molecular FormulaC21H39NO2Y-2
Molecular Weight426.45 g/mol
Exact Mass426.21
IUPAC Name1-(butan-2-ylideneamino)pentan-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-]C/C(C)=N/CC(=O)CCC.[Y]
InChIInChI=1S/C12H23O.C9H16NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-4-6-9(11)7-10-8(3)5-2;/h9H,1,8H2,2-7H3;2,4-7H2,1,3H3;/q2*-1;/b;10-8+;
InChIKeyGMNXUFDLOAROGZ-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'}

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Related Compounds

7-tert-butyl-1-(3,4-dihydro-2H-pyrrol-5-yl)-2-methyldecane-1,8-dione
CID 90825335
4-(C-ethyl-N-nonylcarbonimidoyl)heptane-3,5-dione
CID 123470993
5-(2-Ethylhexylimino)-3,3-dimethylcyclohexan-1-one
CID 123556728
4-ethyl-4,5-dimethyl-2-propan-2-yl-2H-pyrrol-3-one
CID 142945871
1-(Hexan-2-ylideneamino)propan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
CID 146885008
1-(Butylideneamino)butan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
CID 148750294
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-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one
CID 163842109
6-Tert-butyl-4,4-dimethyl-2,5-dihydropyridin-3-one
CID 158566650
4,5-Ditert-butyl-2,4-dihydropyrrol-3-one
CID 160676471

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The IUPAC name of 1-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium (CID 148791418) is 1-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium.
What is the SMILES notation for 1-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The canonical SMILES for 1-(butan-2-ylideneamino)pentan-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-]C/C(C)=N/CC(=O)CCC.[Y].
What is the InChIKey of 1-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The InChIKey is GMNXUFDLOAROGZ-PWPIVAAGSA-N. The full InChI is InChI=1S/C12H23O.C9H16NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-4-6-9(11)7-10-8(3)5-2;/h9H,1,8H2,2-7H3;2,4-7H2,1,3H3;/q2*-1;/b;10-8+;.
What are the key properties of 1-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
1-(butan-2-ylideneamino)pentan-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-(butan-2-ylideneamino)pentan-2-one;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium is sourced from PubChem (CID 148791418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).