calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride

C22H38CaO8 — CID 173290664

IUPACcalcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride
SMILESCC(C)(C)C(=O)OC(=O)C(=O)C(C)(C)C.CC(C)(C)C(=O)OC(=O)C(=O)C(C)(C)C.[Ca+2].[H-].[H-]
InChIInChI=1S/2C11H18O4.Ca.2H/c2*1-10(2,3)7(12)8(13)15-9(14)11(4,5)6;;;/h2*1-6H3;;;/q;;+2;2*-1
InChIKeyPRYZFYLXJZNFPX-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.28
Rot. Bonds2

About calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride

calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride (PubChem CID 173290664) has the molecular formula C22H38CaO8 and a molecular weight of 470.62 g/mol. Its IUPAC name is calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride.

Molecular Properties

Compound Namecalcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride
PubChem CID173290664
Molecular FormulaC22H38CaO8
Molecular Weight470.62 g/mol
Exact Mass470.22
IUPAC Namecalcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride
SMILESCC(C)(C)C(=O)OC(=O)C(=O)C(C)(C)C.CC(C)(C)C(=O)OC(=O)C(=O)C(C)(C)C.[Ca+2].[H-].[H-]
InChIInChI=1S/2C11H18O4.Ca.2H/c2*1-10(2,3)7(12)8(13)15-9(14)11(4,5)6;;;/h2*1-6H3;;;/q;;+2;2*-1
InChIKeyPRYZFYLXJZNFPX-UHFFFAOYSA-N
XLogP3.28
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium
CID 87613447
CID 87878530
CID 87878530
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
(2-amino-2-methylpropanoyl) 2,2-dimethylpropanoate
CID 163587095
formyl 3,3-dimethyl-2-oxobutanoate
CID 54287914
2-chloropropanoyl 2,2-dimethylpropanoate
CID 87115965
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid
CID 88671103
2,2-dimethylpropanoyl 4-oxopentanoate
CID 174793048
[(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
CID 122517200
lithium;formyl 2,2-dimethylpropanoate;hydride
CID 174785944

Frequently Asked Questions

What is the IUPAC name of calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride?
The IUPAC name of calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride (CID 173290664) is calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride.
What is the SMILES notation for calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride?
The canonical SMILES for calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride is CC(C)(C)C(=O)OC(=O)C(=O)C(C)(C)C.CC(C)(C)C(=O)OC(=O)C(=O)C(C)(C)C.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride?
The InChIKey is PRYZFYLXJZNFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H18O4.Ca.2H/c2*1-10(2,3)7(12)8(13)15-9(14)11(4,5)6;;;/h2*1-6H3;;;/q;;+2;2*-1.
What are the key properties of calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride?
calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride has a molecular weight of 470.62 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride is sourced from PubChem (CID 173290664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).