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

C11H22BaO4 — CID 174967597

IUPACbarium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride
SMILESCCCCC(C(=O)O)(C(=O)O)C(C)(C)C.[Ba+2].[H-].[H-]
InChIInChI=1S/C11H20O4.Ba.2H/c1-5-6-7-11(8(12)13,9(14)15)10(2,3)4;;;/h5-7H2,1-4H3,(H,12,13)(H,14,15);;;/q;+2;2*-1
InChIKeyWIOTZYJGQAZOEZ-UHFFFAOYSA-N
MW355.62 g/mol
LogP2.22
Rot. Bonds5

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

barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride (PubChem CID 174967597) has the molecular formula C11H22BaO4 and a molecular weight of 355.62 g/mol. Its IUPAC name is barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride.

Molecular Properties

Compound Namebarium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride
PubChem CID174967597
Molecular FormulaC11H22BaO4
Molecular Weight355.62 g/mol
Exact Mass356.06
IUPAC Namebarium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride
SMILESCCCCC(C(=O)O)(C(=O)O)C(C)(C)C.[Ba+2].[H-].[H-]
InChIInChI=1S/C11H20O4.Ba.2H/c1-5-6-7-11(8(12)13,9(14)15)10(2,3)4;;;/h5-7H2,1-4H3,(H,12,13)(H,14,15);;;/q;+2;2*-1
InChIKeyWIOTZYJGQAZOEZ-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 52.22
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

2-tert-butyl-2-decylpropanedioic acid
CID 139411114
barium(2+);2-tert-butyl-2-propylpropanedioic acid;hydride
CID 174968802
2-butyl-2-methylhexanoic acid
CID 15930803
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
pentane-1,1,1-tricarboxylic acid
CID 19386814
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
dilithium;2-tert-butyl-2-heptylpropanedioate
CID 139411367
lithium;sodium;2-tert-butyl-2-pentylpropanedioate
CID 139411371
magnesium 2-tert-butyl-2-undecylpropanedioate
CID 153423754
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride
CID 174968730
2-butyl-2-tert-butyl-3-methylbutanedioic acid
CID 22666972

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride?
The IUPAC name of barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride (CID 174967597) is barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride.
What is the SMILES notation for barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride?
The canonical SMILES for barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride is CCCCC(C(=O)O)(C(=O)O)C(C)(C)C.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride?
The InChIKey is WIOTZYJGQAZOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.Ba.2H/c1-5-6-7-11(8(12)13,9(14)15)10(2,3)4;;;/h5-7H2,1-4H3,(H,12,13)(H,14,15);;;/q;+2;2*-1.
What are the key properties of barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride?
barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride has a molecular weight of 355.62 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-butyl-2-tert-butylpropanedioic acid;hydride is sourced from PubChem (CID 174967597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).