calcium;bis(2,6-ditert-butylphenolate);oxolane

C40H66CaO5 — CID 139089230

IUPACcalcium;bis(2,6-ditert-butylphenolate);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Ca+2]
InChIInChI=1S/2C14H22O.3C4H8O.Ca/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;3*1-2-4-5-3-1;/h2*7-9,15H,1-6H3;3*1-4H2;/q;;;;;+2/p-2
InChIKeyJNJQLIBCPDRKTO-UHFFFAOYSA-L
MW667.04 g/mol
LogP8.72
Rot. Bonds

About calcium;bis(2,6-ditert-butylphenolate);oxolane

calcium;bis(2,6-ditert-butylphenolate);oxolane (PubChem CID 139089230) has the molecular formula C40H66CaO5 and a molecular weight of 667.04 g/mol. Its IUPAC name is calcium;bis(2,6-ditert-butylphenolate);oxolane.

Molecular Properties

Compound Namecalcium;bis(2,6-ditert-butylphenolate);oxolane
PubChem CID139089230
Molecular FormulaC40H66CaO5
Molecular Weight667.04 g/mol
Exact Mass666.45
IUPAC Namecalcium;bis(2,6-ditert-butylphenolate);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Ca+2]
InChIInChI=1S/2C14H22O.3C4H8O.Ca/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;3*1-2-4-5-3-1;/h2*7-9,15H,1-6H3;3*1-4H2;/q;;;;;+2/p-2
InChIKeyJNJQLIBCPDRKTO-UHFFFAOYSA-L
XLogP8.72
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.04
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(2,6-ditert-butylphenolate);oxolane?
The IUPAC name of calcium;bis(2,6-ditert-butylphenolate);oxolane (CID 139089230) is calcium;bis(2,6-ditert-butylphenolate);oxolane.
What is the SMILES notation for calcium;bis(2,6-ditert-butylphenolate);oxolane?
The canonical SMILES for calcium;bis(2,6-ditert-butylphenolate);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Ca+2].
What is the InChIKey of calcium;bis(2,6-ditert-butylphenolate);oxolane?
The InChIKey is JNJQLIBCPDRKTO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H22O.3C4H8O.Ca/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;3*1-2-4-5-3-1;/h2*7-9,15H,1-6H3;3*1-4H2;/q;;;;;+2/p-2.
What are the key properties of calcium;bis(2,6-ditert-butylphenolate);oxolane?
calcium;bis(2,6-ditert-butylphenolate);oxolane has a molecular weight of 667.04 g/mol, XLogP of 8.72, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2,6-ditert-butylphenolate);oxolane is sourced from PubChem (CID 139089230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).