barium(2+);hydride;2-(2-methylpentyl)propanedioic acid

C9H18BaO4 — CID 174968550

IUPACbarium(2+);hydride;2-(2-methylpentyl)propanedioic acid
SMILESCCCC(C)CC(C(=O)O)C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C9H16O4.Ba.2H/c1-3-4-6(2)5-7(8(10)11)9(12)13;;;/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13);;;/q;+2;2*-1
InChIKeyPCMHMQQLUCMYHP-UHFFFAOYSA-N
MW327.57 g/mol
LogP1.44
Rot. Bonds6

About barium(2+);hydride;2-(2-methylpentyl)propanedioic acid

barium(2+);hydride;2-(2-methylpentyl)propanedioic acid (PubChem CID 174968550) has the molecular formula C9H18BaO4 and a molecular weight of 327.57 g/mol. Its IUPAC name is barium(2+);hydride;2-(2-methylpentyl)propanedioic acid.

Molecular Properties

Compound Namebarium(2+);hydride;2-(2-methylpentyl)propanedioic acid
PubChem CID174968550
Molecular FormulaC9H18BaO4
Molecular Weight327.57 g/mol
Exact Mass328.03
IUPAC Namebarium(2+);hydride;2-(2-methylpentyl)propanedioic acid
SMILESCCCC(C)CC(C(=O)O)C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C9H16O4.Ba.2H/c1-3-4-6(2)5-7(8(10)11)9(12)13;;;/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13);;;/q;+2;2*-1
InChIKeyPCMHMQQLUCMYHP-UHFFFAOYSA-N
XLogP1.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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-methoxycarbonyl-4-methylheptanoic acid
CID 103973369
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
4,6,8,10-tetramethyltridecan-7-one
CID 150096425
2-isocyanato-4-methylheptanoic acid
CID 53411176
2-(2,4,6-trimethylnonyl)butanedioic acid
CID 89474289
2,15-dimethyloctadecanoic acid
CID 22251958
2,10-dimethyltridecanoic acid
CID 22251986
(2S)-3-oxo-2-propylpentanoic acid
CID 40565903
4-methyl-2-phenylheptanoic acid
CID 65430207
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
2-aminoacetic acid;4-methylheptane
CID 143106228
2-(2-tert-butylpentyl)propanedioic acid
CID 175225037

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;2-(2-methylpentyl)propanedioic acid?
The IUPAC name of barium(2+);hydride;2-(2-methylpentyl)propanedioic acid (CID 174968550) is barium(2+);hydride;2-(2-methylpentyl)propanedioic acid.
What is the SMILES notation for barium(2+);hydride;2-(2-methylpentyl)propanedioic acid?
The canonical SMILES for barium(2+);hydride;2-(2-methylpentyl)propanedioic acid is CCCC(C)CC(C(=O)O)C(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;2-(2-methylpentyl)propanedioic acid?
The InChIKey is PCMHMQQLUCMYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.Ba.2H/c1-3-4-6(2)5-7(8(10)11)9(12)13;;;/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13);;;/q;+2;2*-1.
What are the key properties of barium(2+);hydride;2-(2-methylpentyl)propanedioic acid?
barium(2+);hydride;2-(2-methylpentyl)propanedioic acid has a molecular weight of 327.57 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;2-(2-methylpentyl)propanedioic acid is sourced from PubChem (CID 174968550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).