barium(2+);bis(4-ethylbenzoate)

C18H18BaO4 — CID 101299929

IUPACbarium(2+);bis(4-ethylbenzoate)
SMILESCCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.[Ba+2]
InChIInChI=1S/2C9H10O2.Ba/c2*1-2-7-3-5-8(6-4-7)9(10)11;/h2*3-6H,2H2,1H3,(H,10,11);/q;;+2/p-2
InChIKeyKYPJRIGKHCBXPC-UHFFFAOYSA-L
MW435.67 g/mol
LogP0.84
Rot. Bonds4

About barium(2+);bis(4-ethylbenzoate)

barium(2+);bis(4-ethylbenzoate) (PubChem CID 101299929) has the molecular formula C18H18BaO4 and a molecular weight of 435.67 g/mol. Its IUPAC name is barium(2+);bis(4-ethylbenzoate).

Molecular Properties

Compound Namebarium(2+);bis(4-ethylbenzoate)
PubChem CID101299929
Molecular FormulaC18H18BaO4
Molecular Weight435.67 g/mol
Exact Mass436.03
IUPAC Namebarium(2+);bis(4-ethylbenzoate)
SMILESCCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.[Ba+2]
InChIInChI=1S/2C9H10O2.Ba/c2*1-2-7-3-5-8(6-4-7)9(10)11;/h2*3-6H,2H2,1H3,(H,10,11);/q;;+2/p-2
InChIKeyKYPJRIGKHCBXPC-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

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cadmium(2+);bis(4-propylbenzoate)
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4-ethylbenzoyl iodide
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CID 101318068
CID 101318044
CID 101318044
CID 101318020
CID 101318020
dipotassium;terephthalate
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dilithium;terephthalate
CID 14361651
terephthalate;vanadium(4+)
CID 157213578
potassium 4-(bromomethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4-ethylbenzoate)?
The IUPAC name of barium(2+);bis(4-ethylbenzoate) (CID 101299929) is barium(2+);bis(4-ethylbenzoate).
What is the SMILES notation for barium(2+);bis(4-ethylbenzoate)?
The canonical SMILES for barium(2+);bis(4-ethylbenzoate) is CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.[Ba+2].
What is the InChIKey of barium(2+);bis(4-ethylbenzoate)?
The InChIKey is KYPJRIGKHCBXPC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10O2.Ba/c2*1-2-7-3-5-8(6-4-7)9(10)11;/h2*3-6H,2H2,1H3,(H,10,11);/q;;+2/p-2.
What are the key properties of barium(2+);bis(4-ethylbenzoate)?
barium(2+);bis(4-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(4-ethylbenzoate) is sourced from PubChem (CID 101299929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).