calcium;butan-2-one;carbonate

C5H8CaO4 — CID 174893023

IUPACcalcium;butan-2-one;carbonate
SMILESCCC(C)=O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C4H8O.CH2O3.Ca/c1-3-4(2)5;2-1(3)4;/h3H2,1-2H3;(H2,2,3,4);/q;;+2/p-2
InChIKeyBLJLRWMRDAFZHY-UHFFFAOYSA-L
MW172.19 g/mol
LogP-1.84
Rot. Bonds1

About calcium;butan-2-one;carbonate

calcium;butan-2-one;carbonate (PubChem CID 174893023) has the molecular formula C5H8CaO4 and a molecular weight of 172.19 g/mol. Its IUPAC name is calcium;butan-2-one;carbonate.

Molecular Properties

Compound Namecalcium;butan-2-one;carbonate
PubChem CID174893023
Molecular FormulaC5H8CaO4
Molecular Weight172.19 g/mol
Exact Mass172.00
IUPAC Namecalcium;butan-2-one;carbonate
SMILESCCC(C)=O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C4H8O.CH2O3.Ca/c1-3-4(2)5;2-1(3)4;/h3H2,1-2H3;(H2,2,3,4);/q;;+2/p-2
InChIKeyBLJLRWMRDAFZHY-UHFFFAOYSA-L
XLogP-1.84
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 5-1.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
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calcium;propanoic acid;carbonate
CID 161125917
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
calcium;propanoate;trihydrate
CID 158992418
antimony(3+);propanoate;diacetate
CID 23464193
butan-2-one;oxotin
CID 57474512
acetylene;butan-2-one
CID 145415849
butan-2-one;methane;propan-2-one
CID 157260382
butan-2-one;ethane;propane
CID 169173049
bis(cobalt(2+));propanoate;diacetate
CID 173406713

Frequently Asked Questions

What is the IUPAC name of calcium;butan-2-one;carbonate?
The IUPAC name of calcium;butan-2-one;carbonate (CID 174893023) is calcium;butan-2-one;carbonate.
What is the SMILES notation for calcium;butan-2-one;carbonate?
The canonical SMILES for calcium;butan-2-one;carbonate is CCC(C)=O.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;butan-2-one;carbonate?
The InChIKey is BLJLRWMRDAFZHY-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H8O.CH2O3.Ca/c1-3-4(2)5;2-1(3)4;/h3H2,1-2H3;(H2,2,3,4);/q;;+2/p-2.
What are the key properties of calcium;butan-2-one;carbonate?
calcium;butan-2-one;carbonate has a molecular weight of 172.19 g/mol, XLogP of -1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;butan-2-one;carbonate is sourced from PubChem (CID 174893023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).