calcium bis(2-propan-2-ylphenolate)

C18H22CaO2 — CID 21315928

IUPACcalcium bis(2-propan-2-ylphenolate)
SMILESCC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[Ca+2]
InChIInChI=1S/2C9H12O.Ca/c2*1-7(2)8-5-3-4-6-9(8)10;/h2*3-7,10H,1-2H3;/q;;+2/p-2
InChIKeyABMXCZYSOKSFBO-UHFFFAOYSA-L
MW310.45 g/mol
LogP3.39
Rot. Bonds2

About calcium bis(2-propan-2-ylphenolate)

calcium bis(2-propan-2-ylphenolate) (PubChem CID 21315928) has the molecular formula C18H22CaO2 and a molecular weight of 310.45 g/mol. Its IUPAC name is calcium bis(2-propan-2-ylphenolate).

Molecular Properties

Compound Namecalcium bis(2-propan-2-ylphenolate)
PubChem CID21315928
Molecular FormulaC18H22CaO2
Molecular Weight310.45 g/mol
Exact Mass310.12
IUPAC Namecalcium bis(2-propan-2-ylphenolate)
SMILESCC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[Ca+2]
InChIInChI=1S/2C9H12O.Ca/c2*1-7(2)8-5-3-4-6-9(8)10;/h2*3-7,10H,1-2H3;/q;;+2/p-2
InChIKeyABMXCZYSOKSFBO-UHFFFAOYSA-L
XLogP3.39
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of calcium bis(2-propan-2-ylphenolate)?
The IUPAC name of calcium bis(2-propan-2-ylphenolate) (CID 21315928) is calcium bis(2-propan-2-ylphenolate).
What is the SMILES notation for calcium bis(2-propan-2-ylphenolate)?
The canonical SMILES for calcium bis(2-propan-2-ylphenolate) is CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[Ca+2].
What is the InChIKey of calcium bis(2-propan-2-ylphenolate)?
The InChIKey is ABMXCZYSOKSFBO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H12O.Ca/c2*1-7(2)8-5-3-4-6-9(8)10;/h2*3-7,10H,1-2H3;/q;;+2/p-2.
What are the key properties of calcium bis(2-propan-2-ylphenolate)?
calcium bis(2-propan-2-ylphenolate) has a molecular weight of 310.45 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-propan-2-ylphenolate) is sourced from PubChem (CID 21315928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).