barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride

C10H20BaO4 — CID 174968802

IUPACbarium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride
SMILESCCCC(C(=O)O)(C(=O)O)C(C)(C)C.[Ba+2].[H-].[H-]
InChIInChI=1S/C10H18O4.Ba.2H/c1-5-6-10(7(11)12,8(13)14)9(2,3)4;;;/h5-6H2,1-4H3,(H,11,12)(H,13,14);;;/q;+2;2*-1
InChIKeyFWFQUSHCUBQVNK-UHFFFAOYSA-N
MW341.59 g/mol
LogP1.83
Rot. Bonds4

About barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride

barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride (PubChem CID 174968802) has the molecular formula C10H20BaO4 and a molecular weight of 341.59 g/mol. Its IUPAC name is barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride.

Molecular Properties

Compound Namebarium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride
PubChem CID174968802
Molecular FormulaC10H20BaO4
Molecular Weight341.59 g/mol
Exact Mass342.04
IUPAC Namebarium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride
SMILESCCCC(C(=O)O)(C(=O)O)C(C)(C)C.[Ba+2].[H-].[H-]
InChIInChI=1S/C10H18O4.Ba.2H/c1-5-6-10(7(11)12,8(13)14)9(2,3)4;;;/h5-6H2,1-4H3,(H,11,12)(H,13,14);;;/q;+2;2*-1
InChIKeyFWFQUSHCUBQVNK-UHFFFAOYSA-N
XLogP1.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride
CID 174967597
2-tert-butyl-2-decylpropanedioic acid
CID 139411114
lithium;potassium;2-tert-butyl-2-propylpropanedioate
CID 139411179
2-tert-butyl-2-(methoxymethyl)propanedioic acid
CID 56990519
magnesium;2,2-dipropylpropanedioic acid;hydride
CID 174967790
2-(methoxymethyl)-2-methylpentanoic acid
CID 23056513
2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
4-methyl-4-propylheptanoic acid
CID 155199633
2-tert-butyl-2-phosphonopentanoic acid
CID 151801076
4-hydroxy-2-methyl-2-propylhexanoic acid
CID 79425025
sodium;ethane-1,1,1-tricarboxylic acid;hydride
CID 174341245
2,2,4-trimethyl-4-propylpentanedioic acid
CID 19091003

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride?
The IUPAC name of barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride (CID 174968802) is barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride.
What is the SMILES notation for barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride?
The canonical SMILES for barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride is CCCC(C(=O)O)(C(=O)O)C(C)(C)C.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride?
The InChIKey is FWFQUSHCUBQVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.Ba.2H/c1-5-6-10(7(11)12,8(13)14)9(2,3)4;;;/h5-6H2,1-4H3,(H,11,12)(H,13,14);;;/q;+2;2*-1.
What are the key properties of barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride?
barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride has a molecular weight of 341.59 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride is sourced from PubChem (CID 174968802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).