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

C20H22BaO4 — CID 101299930

IUPACbarium(2+);bis(2-propylbenzoate)
SMILESCCCc1ccccc1C(=O)[O-].CCCc1ccccc1C(=O)[O-].[Ba+2]
InChIInChI=1S/2C10H12O2.Ba/c2*1-2-5-8-6-3-4-7-9(8)10(11)12;/h2*3-4,6-7H,2,5H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyYNBWYEKVJZWPRX-UHFFFAOYSA-L
MW463.72 g/mol
LogP1.62
Rot. Bonds6

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

barium(2+);bis(2-propylbenzoate) (PubChem CID 101299930) has the molecular formula C20H22BaO4 and a molecular weight of 463.72 g/mol. Its IUPAC name is barium(2+);bis(2-propylbenzoate).

Molecular Properties

Compound Namebarium(2+);bis(2-propylbenzoate)
PubChem CID101299930
Molecular FormulaC20H22BaO4
Molecular Weight463.72 g/mol
Exact Mass464.06
IUPAC Namebarium(2+);bis(2-propylbenzoate)
SMILESCCCc1ccccc1C(=O)[O-].CCCc1ccccc1C(=O)[O-].[Ba+2]
InChIInChI=1S/2C10H12O2.Ba/c2*1-2-5-8-6-3-4-7-9(8)10(11)12;/h2*3-4,6-7H,2,5H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyYNBWYEKVJZWPRX-UHFFFAOYSA-L
XLogP1.62
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.72
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

barium(2+);bis(2-ethylbenzoate)
CID 101299927
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
sodium 2-pentylbenzoate
CID 23698943
potassium 2-pentylbenzoate
CID 175429572
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
bis(2-ethylbenzoate);lead(2+)
CID 101297382
2-[5-(2-carboxylatophenyl)pentyl]benzoate
CID 71439471
CID 101318009
CID 101318009
2-bromo-1-(2-propylphenyl)ethanone
CID 22121427
2-propylbenzohydrazide
CID 140653675
methane;methyl 2-propylbenzoate
CID 167647144

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-propylbenzoate)?
The IUPAC name of barium(2+);bis(2-propylbenzoate) (CID 101299930) is barium(2+);bis(2-propylbenzoate).
What is the SMILES notation for barium(2+);bis(2-propylbenzoate)?
The canonical SMILES for barium(2+);bis(2-propylbenzoate) is CCCc1ccccc1C(=O)[O-].CCCc1ccccc1C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(2-propylbenzoate)?
The InChIKey is YNBWYEKVJZWPRX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H12O2.Ba/c2*1-2-5-8-6-3-4-7-9(8)10(11)12;/h2*3-4,6-7H,2,5H2,1H3,(H,11,12);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-propylbenzoate)?
barium(2+);bis(2-propylbenzoate) has a molecular weight of 463.72 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-propylbenzoate) is sourced from PubChem (CID 101299930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).