barium(2+);2-(2,4,6-trimethylphenyl)propanedioate

C12H12BaO4 — CID 153423889

IUPACbarium(2+);2-(2,4,6-trimethylphenyl)propanedioate
SMILESCc1cc(C)c(C(C(=O)[O-])C(=O)[O-])c(C)c1.[Ba+2]
InChIInChI=1S/C12H14O4.Ba/c1-6-4-7(2)9(8(3)5-6)10(11(13)14)12(15)16;/h4-5,10H,1-3H3,(H,13,14)(H,15,16);/q;+2/p-2
InChIKeyZMROIBUYKJEFEG-UHFFFAOYSA-L
MW357.55 g/mol
LogP-1.19
Rot. Bonds3

About barium(2+);2-(2,4,6-trimethylphenyl)propanedioate

barium(2+);2-(2,4,6-trimethylphenyl)propanedioate (PubChem CID 153423889) has the molecular formula C12H12BaO4 and a molecular weight of 357.55 g/mol. Its IUPAC name is barium(2+);2-(2,4,6-trimethylphenyl)propanedioate.

Molecular Properties

Compound Namebarium(2+);2-(2,4,6-trimethylphenyl)propanedioate
PubChem CID153423889
Molecular FormulaC12H12BaO4
Molecular Weight357.55 g/mol
Exact Mass357.98
IUPAC Namebarium(2+);2-(2,4,6-trimethylphenyl)propanedioate
SMILESCc1cc(C)c(C(C(=O)[O-])C(=O)[O-])c(C)c1.[Ba+2]
InChIInChI=1S/C12H14O4.Ba/c1-6-4-7(2)9(8(3)5-6)10(11(13)14)12(15)16;/h4-5,10H,1-3H3,(H,13,14)(H,15,16);/q;+2/p-2
InChIKeyZMROIBUYKJEFEG-UHFFFAOYSA-L
XLogP-1.19
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dilithium;2-(2,4,6-trimethylphenyl)propanedioate
CID 139411164
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
2-phenyl-2-(2,4,6-trimethylphenyl)acetate
CID 78425392
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione
CID 58964845
1,2-bis(2,4,6-trimethylphenyl)propan-1-one
CID 14636852
2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene
CID 162172435
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
2-methoxy-2-(2,4,6-trimethylphenyl)acetic acid
CID 15709414
CID 56621266
CID 56621266
bis(2,4,6-trimethylphenyl)methyl-trihydroxyphosphanium
CID 70632558

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-(2,4,6-trimethylphenyl)propanedioate?
The IUPAC name of barium(2+);2-(2,4,6-trimethylphenyl)propanedioate (CID 153423889) is barium(2+);2-(2,4,6-trimethylphenyl)propanedioate.
What is the SMILES notation for barium(2+);2-(2,4,6-trimethylphenyl)propanedioate?
The canonical SMILES for barium(2+);2-(2,4,6-trimethylphenyl)propanedioate is Cc1cc(C)c(C(C(=O)[O-])C(=O)[O-])c(C)c1.[Ba+2].
What is the InChIKey of barium(2+);2-(2,4,6-trimethylphenyl)propanedioate?
The InChIKey is ZMROIBUYKJEFEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14O4.Ba/c1-6-4-7(2)9(8(3)5-6)10(11(13)14)12(15)16;/h4-5,10H,1-3H3,(H,13,14)(H,15,16);/q;+2/p-2.
What are the key properties of barium(2+);2-(2,4,6-trimethylphenyl)propanedioate?
barium(2+);2-(2,4,6-trimethylphenyl)propanedioate has a molecular weight of 357.55 g/mol, XLogP of -1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-(2,4,6-trimethylphenyl)propanedioate is sourced from PubChem (CID 153423889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).