barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride

C9H18BaO4 — CID 174968731

IUPACbarium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride
SMILESCC(C)(C)CCC(C(=O)O)C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C9H16O4.Ba.2H/c1-9(2,3)5-4-6(7(10)11)8(12)13;;;/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13);;;/q;+2;2*-1
InChIKeyVGTBZKYTINBJNS-UHFFFAOYSA-N
MW327.57 g/mol
LogP1.44
Rot. Bonds4

About barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride

barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride (PubChem CID 174968731) has the molecular formula C9H18BaO4 and a molecular weight of 327.57 g/mol. Its IUPAC name is barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride.

Molecular Properties

Compound Namebarium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride
PubChem CID174968731
Molecular FormulaC9H18BaO4
Molecular Weight327.57 g/mol
Exact Mass328.03
IUPAC Namebarium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride
SMILESCC(C)(C)CCC(C(=O)O)C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C9H16O4.Ba.2H/c1-9(2,3)5-4-6(7(10)11)8(12)13;;;/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13);;;/q;+2;2*-1
InChIKeyVGTBZKYTINBJNS-UHFFFAOYSA-N
XLogP1.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 51.44
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-acetyl-5,5-dimethylhexanoic acid
CID 57063936
2-acetyloxy-5,5-dimethylhexanoic acid
CID 174761452
2,3,6,6-tetramethylheptanoic acid
CID 81009492
2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
3-(hydroxymethyl)-6,6-dimethylheptanoic acid
CID 157483134
1-amino-4,4-dimethylpentan-1-ol
CID 88636806
2,9,9-trimethyldecanoic acid
CID 142774628
2,2,8,8-tetramethylnonan-5-ol
CID 19931306
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
2-[(diaminomethylideneamino)methyl]-5,5-dimethylhexanoic acid
CID 162252165
2-ethenyl-8,8-dimethylnonanoic acid
CID 54149492

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride?
The IUPAC name of barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride (CID 174968731) is barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride.
What is the SMILES notation for barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride?
The canonical SMILES for barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride is CC(C)(C)CCC(C(=O)O)C(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride?
The InChIKey is VGTBZKYTINBJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.Ba.2H/c1-9(2,3)5-4-6(7(10)11)8(12)13;;;/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13);;;/q;+2;2*-1.
What are the key properties of barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride?
barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride has a molecular weight of 327.57 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-(3,3-dimethylbutyl)propanedioic acid;hydride is sourced from PubChem (CID 174968731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).