calcium bis(2,2-diethylhexanoate)

C20H38CaO4 — CID 88636538

IUPACcalcium bis(2,2-diethylhexanoate)
SMILESCCCCC(CC)(CC)C(=O)[O-].CCCCC(CC)(CC)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C10H20O2.Ca/c2*1-4-7-8-10(5-2,6-3)9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2
InChIKeyFZZZKFLVJHQSNP-UHFFFAOYSA-L
MW382.60 g/mol
LogP3.09
Rot. Bonds12

About calcium bis(2,2-diethylhexanoate)

calcium bis(2,2-diethylhexanoate) (PubChem CID 88636538) has the molecular formula C20H38CaO4 and a molecular weight of 382.60 g/mol. Its IUPAC name is calcium bis(2,2-diethylhexanoate).

Molecular Properties

Compound Namecalcium bis(2,2-diethylhexanoate)
PubChem CID88636538
Molecular FormulaC20H38CaO4
Molecular Weight382.60 g/mol
Exact Mass382.24
IUPAC Namecalcium bis(2,2-diethylhexanoate)
SMILESCCCCC(CC)(CC)C(=O)[O-].CCCCC(CC)(CC)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C10H20O2.Ca/c2*1-4-7-8-10(5-2,6-3)9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2
InChIKeyFZZZKFLVJHQSNP-UHFFFAOYSA-L
XLogP3.09
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2,2-diethylhexanoate);nickel(2+)
CID 175572173
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
chlorotin(3+);tris(2,2-dibutyloctadecanoate)
CID 173446918
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
2-butyl-2-ethylnonanoic acid
CID 57042574
2,2-dichlorohexanoate
CID 7157015
CID 89130473
CID 89130473
2,2-diethyltridecanoic acid
CID 138578067

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,2-diethylhexanoate)?
The IUPAC name of calcium bis(2,2-diethylhexanoate) (CID 88636538) is calcium bis(2,2-diethylhexanoate).
What is the SMILES notation for calcium bis(2,2-diethylhexanoate)?
The canonical SMILES for calcium bis(2,2-diethylhexanoate) is CCCCC(CC)(CC)C(=O)[O-].CCCCC(CC)(CC)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2,2-diethylhexanoate)?
The InChIKey is FZZZKFLVJHQSNP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2.Ca/c2*1-4-7-8-10(5-2,6-3)9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2.
What are the key properties of calcium bis(2,2-diethylhexanoate)?
calcium bis(2,2-diethylhexanoate) has a molecular weight of 382.60 g/mol, XLogP of 3.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,2-diethylhexanoate) is sourced from PubChem (CID 88636538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).