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

C12H16BaO4 — CID 174968808

IUPACbarium(2+);hydride;2-(2-phenylpropyl)propanedioic acid
SMILESCC(CC(C(=O)O)C(=O)O)c1ccccc1.[Ba+2].[H-].[H-]
InChIInChI=1S/C12H14O4.Ba.2H/c1-8(9-5-3-2-4-6-9)7-10(11(13)14)12(15)16;;;/h2-6,8,10H,7H2,1H3,(H,13,14)(H,15,16);;;/q;+2;2*-1
InChIKeyVPDNDWDKEFIDJS-UHFFFAOYSA-N
MW361.58 g/mol
LogP1.81
Rot. Bonds5

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

barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid (PubChem CID 174968808) has the molecular formula C12H16BaO4 and a molecular weight of 361.58 g/mol. Its IUPAC name is barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid.

Molecular Properties

Compound Namebarium(2+);hydride;2-(2-phenylpropyl)propanedioic acid
PubChem CID174968808
Molecular FormulaC12H16BaO4
Molecular Weight361.58 g/mol
Exact Mass362.01
IUPAC Namebarium(2+);hydride;2-(2-phenylpropyl)propanedioic acid
SMILESCC(CC(C(=O)O)C(=O)O)c1ccccc1.[Ba+2].[H-].[H-]
InChIInChI=1S/C12H14O4.Ba.2H/c1-8(9-5-3-2-4-6-9)7-10(11(13)14)12(15)16;;;/h2-6,8,10H,7H2,1H3,(H,13,14)(H,15,16);;;/q;+2;2*-1
InChIKeyVPDNDWDKEFIDJS-UHFFFAOYSA-N
XLogP1.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.58
LogP ≤ 51.81
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

4-phenyl-2-propan-2-ylpentanoic acid
CID 67132291
2-amino-4-phenylpentanoic acid;hydrochloride
CID 70445326
3-methyl-5-phenylhexan-2-one
CID 22898138
3-phenylbutane-1,1-diol
CID 18417931
sodium 3-carboxy-2-methyl-5-phenylhexanoate
CID 101273649
(2R)-4-phenyl-2-[(4-phenylphenyl)methyl]pentanoic acid
CID 142061345
(3S)-3-phenylbutanoate
CID 6950118
(4R)-2-methyl-6-phenylheptan-4-ol
CID 135043417
2,3-dimethyl-4-oxo-6-phenylheptanoic acid
CID 79414107
barium(2+);2,2-diphenylacetic acid;hydride
CID 174636718
methyl 3-hydroxy-2-methyl-5-phenylhexanoate
CID 62394189
3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid
CID 150915636

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid?
The IUPAC name of barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid (CID 174968808) is barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid.
What is the SMILES notation for barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid?
The canonical SMILES for barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid is CC(CC(C(=O)O)C(=O)O)c1ccccc1.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid?
The InChIKey is VPDNDWDKEFIDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.Ba.2H/c1-8(9-5-3-2-4-6-9)7-10(11(13)14)12(15)16;;;/h2-6,8,10H,7H2,1H3,(H,13,14)(H,15,16);;;/q;+2;2*-1.
What are the key properties of barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid?
barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid has a molecular weight of 361.58 g/mol, XLogP of 1.81, 5 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-phenylpropyl)propanedioic acid is sourced from PubChem (CID 174968808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).