calcium 2,2,6,6-tetramethylheptane-3,5-dione

C11H20CaO2+2 — CID 21192278

IUPACcalcium 2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.[Ca+2]
InChIInChI=1S/C11H20O2.Ca/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7H2,1-6H3;/q;+2
InChIKeyXGWJBHKBWRNYGO-UHFFFAOYSA-N
MW224.36 g/mol
LogP2.23
Rot. Bonds2

About calcium 2,2,6,6-tetramethylheptane-3,5-dione

calcium 2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 21192278) has the molecular formula C11H20CaO2+2 and a molecular weight of 224.36 g/mol. Its IUPAC name is calcium 2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Namecalcium 2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID21192278
Molecular FormulaC11H20CaO2+2
Molecular Weight224.36 g/mol
Exact Mass224.11
IUPAC Namecalcium 2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.[Ca+2]
InChIInChI=1S/C11H20O2.Ca/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7H2,1-6H3;/q;+2
InChIKeyXGWJBHKBWRNYGO-UHFFFAOYSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
iron(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 90213888
dysprosium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174851533
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
CID 174851540
iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174840957
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)
CID 175018021
bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)
CID 175034885
tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
CID 154733258
3-tert-butylpentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione
CID 158377465
hydride;rubidium(1+);2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid
CID 173289199

Frequently Asked Questions

What is the IUPAC name of calcium 2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of calcium 2,2,6,6-tetramethylheptane-3,5-dione (CID 21192278) is calcium 2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for calcium 2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for calcium 2,2,6,6-tetramethylheptane-3,5-dione is CC(C)(C)C(=O)CC(=O)C(C)(C)C.[Ca+2].
What is the InChIKey of calcium 2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is XGWJBHKBWRNYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.Ca/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7H2,1-6H3;/q;+2.
What are the key properties of calcium 2,2,6,6-tetramethylheptane-3,5-dione?
calcium 2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 224.36 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 21192278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).