calcium bis(2,6-ditert-butyl-4-methylphenolate)

C30H46CaO2 — CID 162348693

IUPACcalcium bis(2,6-ditert-butyl-4-methylphenolate)
SMILESCc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[Ca+2]
InChIInChI=1S/2C15H24O.Ca/c2*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;/h2*8-9,16H,1-7H3;/q;;+2/p-2
InChIKeyJIKYFAATKWVMCJ-UHFFFAOYSA-L
MW478.77 g/mol
LogP6.95
Rot. Bonds

About calcium bis(2,6-ditert-butyl-4-methylphenolate)

calcium bis(2,6-ditert-butyl-4-methylphenolate) (PubChem CID 162348693) has the molecular formula C30H46CaO2 and a molecular weight of 478.77 g/mol. Its IUPAC name is calcium bis(2,6-ditert-butyl-4-methylphenolate).

Molecular Properties

Compound Namecalcium bis(2,6-ditert-butyl-4-methylphenolate)
PubChem CID162348693
Molecular FormulaC30H46CaO2
Molecular Weight478.77 g/mol
Exact Mass478.31
IUPAC Namecalcium bis(2,6-ditert-butyl-4-methylphenolate)
SMILESCc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[Ca+2]
InChIInChI=1S/2C15H24O.Ca/c2*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;/h2*8-9,16H,1-7H3;/q;;+2/p-2
InChIKeyJIKYFAATKWVMCJ-UHFFFAOYSA-L
XLogP6.95
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

lithium 2-tert-butyl-4,6-dimethylphenolate
CID 23711471
tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)
CID 139135633
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
dilithium;4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-oxidophenyl)-3-methylphenolate
CID 11236288
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
dimagnesium;butane;2,6-ditert-butyl-4-methylphenol;bis(2,6-ditert-butyl-4-methylphenolate);oxolane
CID 162275777
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
1,2-ditert-butyl-3,5-dimethylbenzene
CID 159753674
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,6-ditert-butyl-4-methylphenolate)?
The IUPAC name of calcium bis(2,6-ditert-butyl-4-methylphenolate) (CID 162348693) is calcium bis(2,6-ditert-butyl-4-methylphenolate).
What is the SMILES notation for calcium bis(2,6-ditert-butyl-4-methylphenolate)?
The canonical SMILES for calcium bis(2,6-ditert-butyl-4-methylphenolate) is Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[Ca+2].
What is the InChIKey of calcium bis(2,6-ditert-butyl-4-methylphenolate)?
The InChIKey is JIKYFAATKWVMCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H24O.Ca/c2*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;/h2*8-9,16H,1-7H3;/q;;+2/p-2.
What are the key properties of calcium bis(2,6-ditert-butyl-4-methylphenolate)?
calcium bis(2,6-ditert-butyl-4-methylphenolate) has a molecular weight of 478.77 g/mol, XLogP of 6.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,6-ditert-butyl-4-methylphenolate) is sourced from PubChem (CID 162348693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).