bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)

C26H50O2W — CID 158863918

IUPACbis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)
SMILES[CH2-]C(=O)C(C)(CC(C)(C)C)C(C)(C)C.[CH2-]C(=O)C(C)(CC(C)(C)C)C(C)(C)C.[W+2]
InChIInChI=1S/2C13H25O.W/c2*1-10(14)13(8,12(5,6)7)9-11(2,3)4;/h2*1,9H2,2-8H3;/q2*-1;+2
InChIKeyJAZHFBKDYTUSOL-UHFFFAOYSA-N
MW578.52 g/mol
LogP7.75
Rot. Bonds4

About bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)

bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+) (PubChem CID 158863918) has the molecular formula C26H50O2W and a molecular weight of 578.52 g/mol. Its IUPAC name is bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+).

Molecular Properties

Compound Namebis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)
PubChem CID158863918
Molecular FormulaC26H50O2W
Molecular Weight578.52 g/mol
Exact Mass578.33
IUPAC Namebis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)
SMILES[CH2-]C(=O)C(C)(CC(C)(C)C)C(C)(C)C.[CH2-]C(=O)C(C)(CC(C)(C)C)C(C)(C)C.[W+2]
InChIInChI=1S/2C13H25O.W/c2*1-10(14)13(8,12(5,6)7)9-11(2,3)4;/h2*1,9H2,2-8H3;/q2*-1;+2
InChIKeyJAZHFBKDYTUSOL-UHFFFAOYSA-N
XLogP7.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium
CID 148557065
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
2-tert-butyl-N-hexyl-2,4,4-trimethylpentanamide;2-tert-butyl-2,4,4-trimethyl-N-pentylpentanamide
CID 143661220
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
3-tert-butyl-3,5,5-trimethylhexan-2-one;1-ethyl-1-methylcyclopentane
CID 144560132
hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123624932
2-tert-butyl-2,4,4-trimethyl-N-prop-2-enylpentanamide
CID 156569078
5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463
(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70989498

Frequently Asked Questions

What is the IUPAC name of bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)?
The IUPAC name of bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+) (CID 158863918) is bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+).
What is the SMILES notation for bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)?
The canonical SMILES for bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+) is [CH2-]C(=O)C(C)(CC(C)(C)C)C(C)(C)C.[CH2-]C(=O)C(C)(CC(C)(C)C)C(C)(C)C.[W+2].
What is the InChIKey of bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)?
The InChIKey is JAZHFBKDYTUSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H25O.W/c2*1-10(14)13(8,12(5,6)7)9-11(2,3)4;/h2*1,9H2,2-8H3;/q2*-1;+2.
What are the key properties of bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+)?
bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+) has a molecular weight of 578.52 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-tert-butyl-3,5,5-trimethylhexan-2-one);tungsten(2+) is sourced from PubChem (CID 158863918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).