(E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium

C18H35NO2Y-2 — CID 172953258

IUPAC(E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
SMILES[CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CO/N=C/CCC.[Y]
InChIInChI=1S/C12H23O.C6H12NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-3-5-6-7-8-4-2;/h9H,1,8H2,2-7H3;6H,2-5H2,1H3;/q2*-1;/b;7-6+;
InChIKeyJGEMELGRZRWYPM-FPCGKXSPSA-N
MW386.39 g/mol
LogP5.11
Rot. Bonds6

About (E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium

(E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium (PubChem CID 172953258) has the molecular formula C18H35NO2Y-2 and a molecular weight of 386.39 g/mol. Its IUPAC name is (E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium.

Molecular Properties

Compound Name(E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
PubChem CID172953258
Molecular FormulaC18H35NO2Y-2
Molecular Weight386.39 g/mol
Exact Mass386.17
IUPAC Name(E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium
SMILES[CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CO/N=C/CCC.[Y]
InChIInChI=1S/C12H23O.C6H12NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-3-5-6-7-8-4-2;/h9H,1,8H2,2-7H3;6H,2-5H2,1H3;/q2*-1;/b;7-6+;
InChIKeyJGEMELGRZRWYPM-FPCGKXSPSA-N
XLogP5.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.39
LogP ≤ 55.11
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The IUPAC name of (E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium (CID 172953258) is (E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium.
What is the SMILES notation for (E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The canonical SMILES for (E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium is [CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CO/N=C/CCC.[Y].
What is the InChIKey of (E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
The InChIKey is JGEMELGRZRWYPM-FPCGKXSPSA-N. The full InChI is InChI=1S/C12H23O.C6H12NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-3-5-6-7-8-4-2;/h9H,1,8H2,2-7H3;6H,2-5H2,1H3;/q2*-1;/b;7-6+;.
What are the key properties of (E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium?
(E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium has a molecular weight of 386.39 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethoxybutan-1-imine;4-methanidyl-2,2,6,6-tetramethylheptan-3-one;yttrium is sourced from PubChem (CID 172953258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).