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

C11H22CaO2 — CID 173276240

IUPACcalcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.[Ca+2].[H-].[H-]
InChIInChI=1S/C11H20O2.Ca.2H/c1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h7H2,1-6H3;;;/q;+2;2*-1
InChIKeyPVQPYELCJBOSEI-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.45
Rot. Bonds2

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

calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 173276240) has the molecular formula C11H22CaO2 and a molecular weight of 226.37 g/mol. Its IUPAC name is calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Namecalcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID173276240
Molecular FormulaC11H22CaO2
Molecular Weight226.37 g/mol
Exact Mass226.12
IUPAC Namecalcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.[Ca+2].[H-].[H-]
InChIInChI=1S/C11H20O2.Ca.2H/c1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h7H2,1-6H3;;;/q;+2;2*-1
InChIKeyPVQPYELCJBOSEI-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.45
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 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
hydride;rubidium(1+);2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid
CID 173289199
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

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione (CID 173276240) is calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione is CC(C)(C)C(=O)CC(=O)C(C)(C)C.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is PVQPYELCJBOSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.Ca.2H/c1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h7H2,1-6H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione?
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 226.37 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 173276240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).