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2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]calcio}oxy)hept-4-en-3-one
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ChemBase ID:
142858
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Molecular Formular:
C22H38CaO4
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Molecular Mass:
406.61272
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Monoisotopic Mass:
406.23960068
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SMILES and InChIs
SMILES:
CC(/C(=C\C(=O)C(C)(C)C)/O[Ca]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C)(C)C
Canonical SMILES:
O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Ca]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C
InChI:
InChI=1S/2C11H20O2.Ca/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;;+2/p-2
InChIKey:
DOOFPPIHJGRIGW-UHFFFAOYSA-L
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Cite this record
CBID:142858 http://www.chembase.cn/molecule-142858.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]calcio}oxy)hept-4-en-3-one
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IUPAC Traditional name
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2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]calcio}oxy)hept-4-en-3-one
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Synonyms
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(Ca(TMHD)2)
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Calcium bis(dipivaloylmethanate)
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Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)calcium
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Ca(TMHD)2
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Calcium bis(2,2,6,6-tetramethyl-3,5-heptanedionate)
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双(2,2,6,6-四甲基-3,5-庚二酸)钙
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双(2,2,6,6-四甲基-3,5-庚二酮酸)钙
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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6.6698
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LogD (pH = 7.4)
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6.6698
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Log P
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6.6698
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Molar Refractivity
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109.042 cm3
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Polarizability
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44.89202 Å3
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Polar Surface Area
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52.6 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
700134
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Packaging 1 g in glass bottle Application Reactant for fabrication of: • Calcium oxide insulators1 • Yttrium-doped calcium copper oxide films via organometallic chemical vapor deposition2Reactant for the nucleation and growth of thin film phosphors3 |
Sigma Aldrich -
362956
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Application Used in the preparation of thin-film superconductors.1 Packaging 1, 5 g in glass bottle |
PATENTS
PATENTS
PubChem Patent
Google Patent