tricalcium diacetate

C4H6Ca3O4+4 — CID 19804487

IUPACtricalcium diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C2H4O2.3Ca/c2*1-2(3)4;;;/h2*1H3,(H,3,4);;;/q;;3*+2/p-2
InChIKeyXWNJQIWWCYNTQC-UHFFFAOYSA-L
MW238.32 g/mol
LogP-3.63
Rot. Bonds

About tricalcium diacetate

tricalcium diacetate (PubChem CID 19804487) has the molecular formula C4H6Ca3O4+4 and a molecular weight of 238.32 g/mol. Its IUPAC name is tricalcium diacetate.

Molecular Properties

Compound Nametricalcium diacetate
PubChem CID19804487
Molecular FormulaC4H6Ca3O4+4
Molecular Weight238.32 g/mol
Exact Mass237.91
IUPAC Nametricalcium diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C2H4O2.3Ca/c2*1-2(3)4;;;/h2*1H3,(H,3,4);;;/q;;3*+2/p-2
InChIKeyXWNJQIWWCYNTQC-UHFFFAOYSA-L
XLogP-3.63
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

calcium;azane;acetate
CID 19433381
calcium;hydrogen carbonate;acetate
CID 138401342
tricalcium;acetate;carbonate;chloride
CID 159671387
terbium(3+) acetate
CID 22482914
(indium(3+)) diacetate
CID 173450278
uranium hexaacetate
CID 20541057
zirconium acetate
CID 18596
manganese(3+) diacetate
CID 159209977
bis(cobalt(2+));tetraacetate
CID 157121376
CID 170997571
CID 170997571
tris(barium(2+)) diacetate
CID 19804496
nonasodium;nonaacetate
CID 173443222

Frequently Asked Questions

What is the IUPAC name of tricalcium diacetate?
The IUPAC name of tricalcium diacetate (CID 19804487) is tricalcium diacetate.
What is the SMILES notation for tricalcium diacetate?
The canonical SMILES for tricalcium diacetate is CC(=O)[O-].CC(=O)[O-].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium diacetate?
The InChIKey is XWNJQIWWCYNTQC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H4O2.3Ca/c2*1-2(3)4;;;/h2*1H3,(H,3,4);;;/q;;3*+2/p-2.
What are the key properties of tricalcium diacetate?
tricalcium diacetate has a molecular weight of 238.32 g/mol, XLogP of -3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium diacetate is sourced from PubChem (CID 19804487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).