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

C18H35NO2Y-2 — CID 172975413

IUPAC4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium
SMILES[CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CCO/N=C/CC.[Y]
InChIInChI=1S/C12H23O.C6H12NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-3-5-7-8-6-4-2;/h9H,1,8H2,2-7H3;5H,2-4,6H2,1H3;/q2*-1;/b;7-5+;
InChIKeyLAZMSABIJIJUGZ-QVSSGMAGSA-N
MW386.39 g/mol
LogP5.11
Rot. Bonds6

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

4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium (PubChem CID 172975413) has the molecular formula C18H35NO2Y-2 and a molecular weight of 386.39 g/mol. Its IUPAC name is 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium.

Molecular Properties

Compound Name4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium
PubChem CID172975413
Molecular FormulaC18H35NO2Y-2
Molecular Weight386.39 g/mol
Exact Mass386.17
IUPAC Name4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium
SMILES[CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CCO/N=C/CC.[Y]
InChIInChI=1S/C12H23O.C6H12NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-3-5-7-8-6-4-2;/h9H,1,8H2,2-7H3;5H,2-4,6H2,1H3;/q2*-1;/b;7-5+;
InChIKeyLAZMSABIJIJUGZ-QVSSGMAGSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium?
The IUPAC name of 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium (CID 172975413) is 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium.
What is the SMILES notation for 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium?
The canonical SMILES for 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium is [CH2-]C(CC(C)(C)C)C(=O)C(C)(C)C.[CH2-]CCO/N=C/CC.[Y].
What is the InChIKey of 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium?
The InChIKey is LAZMSABIJIJUGZ-QVSSGMAGSA-N. The full InChI is InChI=1S/C12H23O.C6H12NO.Y/c1-9(8-11(2,3)4)10(13)12(5,6)7;1-3-5-7-8-6-4-2;/h9H,1,8H2,2-7H3;5H,2-4,6H2,1H3;/q2*-1;/b;7-5+;.
What are the key properties of 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium?
4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;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 4-methanidyl-2,2,6,6-tetramethylheptan-3-one;(E)-N-propoxypropan-1-imine;yttrium is sourced from PubChem (CID 172975413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).