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

C20H37NO2Y-2 — CID 161471784

IUPAC4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium
SMILES[CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CCC/C=N/CC(C)=O.[Y]
InChIInChI=1S/C12H23O.C8H14NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-3-4-5-6-9-7-8(2)10;/h9H,1,8H2,2-7H3;6H,1,3-5,7H2,2H3;/q2*-1;/b;9-6+;
InChIKeyMFLVTRPJAUHEDH-YJXWIHHLSA-N
MW412.43 g/mol
LogP5.14
Rot. Bonds7

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

4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium (PubChem CID 161471784) has the molecular formula C20H37NO2Y-2 and a molecular weight of 412.43 g/mol. Its IUPAC name is 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium.

Molecular Properties

Compound Name4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium
PubChem CID161471784
Molecular FormulaC20H37NO2Y-2
Molecular Weight412.43 g/mol
Exact Mass412.19
IUPAC Name4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium
SMILES[CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CCC/C=N/CC(C)=O.[Y]
InChIInChI=1S/C12H23O.C8H14NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-3-4-5-6-9-7-8(2)10;/h9H,1,8H2,2-7H3;6H,1,3-5,7H2,2H3;/q2*-1;/b;9-6+;
InChIKeyMFLVTRPJAUHEDH-YJXWIHHLSA-N
XLogP5.14
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-4-methyl-1-methyliminoheptan-3-one
CID 123234031
6,6-Dimethyl-5-(2-methylpropyliminomethyl)octan-4-one
CID 123657817
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
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
(Z)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
CID 172921883
(E)-N-methanidyloxypentan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
CID 172922737
(E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
CID 172953258
4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(Z)-N-propoxypropan-1-imine;yttrium
CID 172961039
4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(Z)-N-methoxypentan-1-imine;yttrium
CID 172961068

Frequently Asked Questions

What is the IUPAC name of 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium?
The IUPAC name of 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium (CID 161471784) is 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium.
What is the SMILES notation for 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium?
The canonical SMILES for 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium is [CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CCC/C=N/CC(C)=O.[Y].
What is the InChIKey of 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium?
The InChIKey is MFLVTRPJAUHEDH-YJXWIHHLSA-N. The full InChI is InChI=1S/C12H23O.C8H14NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-3-4-5-6-9-7-8(2)10;/h9H,1,8H2,2-7H3;6H,1,3-5,7H2,2H3;/q2*-1;/b;9-6+;.
What are the key properties of 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium?
4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium has a molecular weight of 412.43 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;1-(pentylideneamino)propan-2-one;yttrium is sourced from PubChem (CID 161471784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).