barium(2+);bis(3-methylbenzoate)

C16H14BaO4 — CID 56843688

IUPACbarium(2+);bis(3-methylbenzoate)
SMILESCc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Ba+2]
InChIInChI=1S/2C8H8O2.Ba/c2*1-6-3-2-4-7(5-6)8(9)10;/h2*2-5H,1H3,(H,9,10);/q;;+2/p-2
InChIKeyHTZMRMLUWYGQFB-UHFFFAOYSA-L
MW407.61 g/mol
LogP0.34
Rot. Bonds2

About barium(2+);bis(3-methylbenzoate)

barium(2+);bis(3-methylbenzoate) (PubChem CID 56843688) has the molecular formula C16H14BaO4 and a molecular weight of 407.61 g/mol. Its IUPAC name is barium(2+);bis(3-methylbenzoate).

Molecular Properties

Compound Namebarium(2+);bis(3-methylbenzoate)
PubChem CID56843688
Molecular FormulaC16H14BaO4
Molecular Weight407.61 g/mol
Exact Mass407.99
IUPAC Namebarium(2+);bis(3-methylbenzoate)
SMILESCc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Ba+2]
InChIInChI=1S/2C8H8O2.Ba/c2*1-6-3-2-4-7(5-6)8(9)10;/h2*2-5H,1H3,(H,9,10);/q;;+2/p-2
InChIKeyHTZMRMLUWYGQFB-UHFFFAOYSA-L
XLogP0.34
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3-methylbenzoate)?
The IUPAC name of barium(2+);bis(3-methylbenzoate) (CID 56843688) is barium(2+);bis(3-methylbenzoate).
What is the SMILES notation for barium(2+);bis(3-methylbenzoate)?
The canonical SMILES for barium(2+);bis(3-methylbenzoate) is Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.[Ba+2].
What is the InChIKey of barium(2+);bis(3-methylbenzoate)?
The InChIKey is HTZMRMLUWYGQFB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H8O2.Ba/c2*1-6-3-2-4-7(5-6)8(9)10;/h2*2-5H,1H3,(H,9,10);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3-methylbenzoate)?
barium(2+);bis(3-methylbenzoate) has a molecular weight of 407.61 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3-methylbenzoate) is sourced from PubChem (CID 56843688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).