calcium bis(3-methylbutanoate)

C10H18CaO4 — CID 6453767

IUPACcalcium bis(3-methylbutanoate)
SMILESCC(C)CC(=O)[O-].CC(C)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C5H10O2.Ca/c2*1-4(2)3-5(6)7;/h2*4H,3H2,1-2H3,(H,6,7);/q;;+2/p-2
InChIKeyVYNQPZQRHJGOKI-UHFFFAOYSA-L
MW242.33 g/mol
LogP-0.82
Rot. Bonds4

About calcium bis(3-methylbutanoate)

calcium bis(3-methylbutanoate) (PubChem CID 6453767) has the molecular formula C10H18CaO4 and a molecular weight of 242.33 g/mol. Its IUPAC name is calcium bis(3-methylbutanoate).

Molecular Properties

Compound Namecalcium bis(3-methylbutanoate)
PubChem CID6453767
Molecular FormulaC10H18CaO4
Molecular Weight242.33 g/mol
Exact Mass242.08
IUPAC Namecalcium bis(3-methylbutanoate)
SMILESCC(C)CC(=O)[O-].CC(C)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C5H10O2.Ca/c2*1-4(2)3-5(6)7;/h2*4H,3H2,1-2H3,(H,6,7);/q;;+2/p-2
InChIKeyVYNQPZQRHJGOKI-UHFFFAOYSA-L
XLogP-0.82
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
bis(3-methylbutanoate);propan-2-olate;titanium(3+)
CID 175820867
calcium 4-methyl-2-oxopentanoate
CID 3016698
3-methylbutanoate;toluene
CID 19842073
3-methylbutanoate benzoate
CID 22761912
disodium bis(3-hydroxybutanoate)
CID 140970617
potassium (3R)-3-hydroxybutanoate
CID 23704427
2,8-dimethylnonane-4,5,6-trione
CID 141143930
sodium 6-methyl-4-oxoheptanoate
CID 140787939
(3S)-3-azaniumyl-5-methylhexanoate
CID 6934241
dipotassium;2-methylbutanedioate
CID 87067134
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-methylbutanoate)?
The IUPAC name of calcium bis(3-methylbutanoate) (CID 6453767) is calcium bis(3-methylbutanoate).
What is the SMILES notation for calcium bis(3-methylbutanoate)?
The canonical SMILES for calcium bis(3-methylbutanoate) is CC(C)CC(=O)[O-].CC(C)CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-methylbutanoate)?
The InChIKey is VYNQPZQRHJGOKI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H10O2.Ca/c2*1-4(2)3-5(6)7;/h2*4H,3H2,1-2H3,(H,6,7);/q;;+2/p-2.
What are the key properties of calcium bis(3-methylbutanoate)?
calcium bis(3-methylbutanoate) has a molecular weight of 242.33 g/mol, XLogP of -0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-methylbutanoate) is sourced from PubChem (CID 6453767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).