calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate

C11H21CaNO5 — CID 25015255

IUPACcalcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate
SMILESCCCC(=O)[O-].C[N+](C)(C)CC([O-])CC(=O)[O-].[Ca+2]
InChIInChI=1S/C7H15NO3.C4H8O2.Ca/c1-8(2,3)5-6(9)4-7(10)11;1-2-3-4(5)6;/h6H,4-5H2,1-3H3,(H,10,11);2-3H2,1H3,(H,5,6);/q;;+2/p-2
InChIKeyJPSNPZPKJWHMEP-UHFFFAOYSA-L
MW287.37 g/mol
LogP-3.28
Rot. Bonds6

About calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate

calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate (PubChem CID 25015255) has the molecular formula C11H21CaNO5 and a molecular weight of 287.37 g/mol. Its IUPAC name is calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Namecalcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate
PubChem CID25015255
Molecular FormulaC11H21CaNO5
Molecular Weight287.37 g/mol
Exact Mass287.10
IUPAC Namecalcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate
SMILESCCCC(=O)[O-].C[N+](C)(C)CC([O-])CC(=O)[O-].[Ca+2]
InChIInChI=1S/C7H15NO3.C4H8O2.Ca/c1-8(2,3)5-6(9)4-7(10)11;1-2-3-4(5)6;/h6H,4-5H2,1-3H3,(H,10,11);2-3H2,1H3,(H,5,6);/q;;+2/p-2
InChIKeyJPSNPZPKJWHMEP-UHFFFAOYSA-L
XLogP-3.28
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 5-3.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butanoate;ytterbium(2+)
CID 88777454
silver butanoate
CID 14944495
tetrapotassium;butanoate
CID 140982885
strontium butanoate
CID 19035288
butanoate;bis(rhodium(3+))
CID 173415846
butanoate;tin(4+)
CID 159447903
potassium butanoate
CID 23677461
magnesium butanoate
CID 6453218
disodium;butanoate;hydroxide
CID 173219323
butanoate;silicon(4+);titanium(4+)
CID 158800899
butanoate;titanium(2+);acetate
CID 87845450
butanoate;carbanide;chromium(3+)
CID 158360920

Frequently Asked Questions

What is the IUPAC name of calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate?
The IUPAC name of calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate (CID 25015255) is calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate is CCCC(=O)[O-].C[N+](C)(C)CC([O-])CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate?
The InChIKey is JPSNPZPKJWHMEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H15NO3.C4H8O2.Ca/c1-8(2,3)5-6(9)4-7(10)11;1-2-3-4(5)6;/h6H,4-5H2,1-3H3,(H,10,11);2-3H2,1H3,(H,5,6);/q;;+2/p-2.
What are the key properties of calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate?
calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate has a molecular weight of 287.37 g/mol, XLogP of -3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;butanoate;3-oxido-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 25015255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).