barium(2+);bis(2-ethylbenzoate)

C18H18BaO4 — CID 101299927

IUPACbarium(2+);bis(2-ethylbenzoate)
SMILESCCc1ccccc1C(=O)[O-].CCc1ccccc1C(=O)[O-].[Ba+2]
InChIInChI=1S/2C9H10O2.Ba/c2*1-2-7-5-3-4-6-8(7)9(10)11;/h2*3-6H,2H2,1H3,(H,10,11);/q;;+2/p-2
InChIKeyBNBLHUVMZFWOBS-UHFFFAOYSA-L
MW435.67 g/mol
LogP0.84
Rot. Bonds4

About barium(2+);bis(2-ethylbenzoate)

barium(2+);bis(2-ethylbenzoate) (PubChem CID 101299927) has the molecular formula C18H18BaO4 and a molecular weight of 435.67 g/mol. Its IUPAC name is barium(2+);bis(2-ethylbenzoate).

Molecular Properties

Compound Namebarium(2+);bis(2-ethylbenzoate)
PubChem CID101299927
Molecular FormulaC18H18BaO4
Molecular Weight435.67 g/mol
Exact Mass436.03
IUPAC Namebarium(2+);bis(2-ethylbenzoate)
SMILESCCc1ccccc1C(=O)[O-].CCc1ccccc1C(=O)[O-].[Ba+2]
InChIInChI=1S/2C9H10O2.Ba/c2*1-2-7-5-3-4-6-8(7)9(10)11;/h2*3-6H,2H2,1H3,(H,10,11);/q;;+2/p-2
InChIKeyBNBLHUVMZFWOBS-UHFFFAOYSA-L
XLogP0.84
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.67
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-propylbenzoate)
CID 101299930
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
2-ethylbenzoate;3-methoxy-3-methylpentanedioate
CID 54474002
sodium 2-pentylbenzoate
CID 23698943
potassium 2-pentylbenzoate
CID 175429572
2-[5-(2-carboxylatophenyl)pentyl]benzoate
CID 71439471
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
2-ethylbenzoic acid;tungsten
CID 23518478
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
strontium;barium(2+);phthalate;zirconium(4+)
CID 174634619

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-ethylbenzoate)?
The IUPAC name of barium(2+);bis(2-ethylbenzoate) (CID 101299927) is barium(2+);bis(2-ethylbenzoate).
What is the SMILES notation for barium(2+);bis(2-ethylbenzoate)?
The canonical SMILES for barium(2+);bis(2-ethylbenzoate) is CCc1ccccc1C(=O)[O-].CCc1ccccc1C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(2-ethylbenzoate)?
The InChIKey is BNBLHUVMZFWOBS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10O2.Ba/c2*1-2-7-5-3-4-6-8(7)9(10)11;/h2*3-6H,2H2,1H3,(H,10,11);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-ethylbenzoate)?
barium(2+);bis(2-ethylbenzoate) has a molecular weight of 435.67 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-ethylbenzoate) is sourced from PubChem (CID 101299927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).