calcium;dihydrogen borate;acetate

C2H5BCaO5 — CID 87324635

IUPACcalcium;dihydrogen borate;acetate
SMILESCC(=O)[O-].[Ca+2].[O-]B(O)O
InChIInChI=1S/C2H4O2.BH2O3.Ca/c1-2(3)4;2-1(3)4;/h1H3,(H,3,4);2-3H;/q;-1;+2/p-1
InChIKeyXEHILSUIZRHMSX-UHFFFAOYSA-M
MW159.95 g/mol
LogP-4.31
Rot. Bonds

About calcium;dihydrogen borate;acetate

calcium;dihydrogen borate;acetate (PubChem CID 87324635) has the molecular formula C2H5BCaO5 and a molecular weight of 159.95 g/mol. Its IUPAC name is calcium;dihydrogen borate;acetate.

Molecular Properties

Compound Namecalcium;dihydrogen borate;acetate
PubChem CID87324635
Molecular FormulaC2H5BCaO5
Molecular Weight159.95 g/mol
Exact Mass159.99
IUPAC Namecalcium;dihydrogen borate;acetate
SMILESCC(=O)[O-].[Ca+2].[O-]B(O)O
InChIInChI=1S/C2H4O2.BH2O3.Ca/c1-2(3)4;2-1(3)4;/h1H3,(H,3,4);2-3H;/q;-1;+2/p-1
InChIKeyXEHILSUIZRHMSX-UHFFFAOYSA-M
XLogP-4.31
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.95
LogP ≤ 5-4.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tricalcium diacetate
CID 19804487
calcium;azane;acetate
CID 19433381
calcium;hydrogen carbonate;acetate
CID 138401342
tricalcium;acetate;carbonate;chloride
CID 159671387
(indium(3+)) diacetate
CID 173450278
terbium(3+) acetate
CID 22482914
zirconium acetate
CID 18596
uranium hexaacetate
CID 20541057
manganese(3+) diacetate
CID 159209977
bis(cobalt(2+));tetraacetate
CID 157121376
CID 170997571
CID 170997571
nonasodium;nonaacetate
CID 173443222

Frequently Asked Questions

What is the IUPAC name of calcium;dihydrogen borate;acetate?
The IUPAC name of calcium;dihydrogen borate;acetate (CID 87324635) is calcium;dihydrogen borate;acetate.
What is the SMILES notation for calcium;dihydrogen borate;acetate?
The canonical SMILES for calcium;dihydrogen borate;acetate is CC(=O)[O-].[Ca+2].[O-]B(O)O.
What is the InChIKey of calcium;dihydrogen borate;acetate?
The InChIKey is XEHILSUIZRHMSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4O2.BH2O3.Ca/c1-2(3)4;2-1(3)4;/h1H3,(H,3,4);2-3H;/q;-1;+2/p-1.
What are the key properties of calcium;dihydrogen borate;acetate?
calcium;dihydrogen borate;acetate has a molecular weight of 159.95 g/mol, XLogP of -4.31, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dihydrogen borate;acetate is sourced from PubChem (CID 87324635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).