lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid

C12H16LiNaO4 — CID 174968652

IUPAClithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid
SMILESCC(C)C(C(=O)O)(C(=O)O)c1ccccc1.[H-].[H-].[Li+].[Na+]
InChIInChI=1S/C12H14O4.Li.Na.2H/c1-8(2)12(10(13)14,11(15)16)9-6-4-3-5-7-9;;;;/h3-8H,1-2H3,(H,13,14)(H,15,16);;;;/q;2*+1;2*-1
InChIKeyHPFBBVZYFIAFQP-UHFFFAOYSA-N
MW254.19 g/mol
LogP-4.02
Rot. Bonds4

About lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid

lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid (PubChem CID 174968652) has the molecular formula C12H16LiNaO4 and a molecular weight of 254.19 g/mol. Its IUPAC name is lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid.

Molecular Properties

Compound Namelithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid
PubChem CID174968652
Molecular FormulaC12H16LiNaO4
Molecular Weight254.19 g/mol
Exact Mass254.11
IUPAC Namelithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid
SMILESCC(C)C(C(=O)O)(C(=O)O)c1ccccc1.[H-].[H-].[Li+].[Na+]
InChIInChI=1S/C12H14O4.Li.Na.2H/c1-8(2)12(10(13)14,11(15)16)9-6-4-3-5-7-9;;;;/h3-8H,1-2H3,(H,13,14)(H,15,16);;;;/q;2*+1;2*-1
InChIKeyHPFBBVZYFIAFQP-UHFFFAOYSA-N
XLogP-4.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 5-4.02
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

potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
CID 139411731
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid
CID 166691288
lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 140979566
2-[acetyl(propan-2-yl)amino]-3-methyl-2-phenylbutanoic acid
CID 63704049
3-amino-2-fluoro-2-phenylbutanoic acid
CID 67114338
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid
CID 55234413
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
2-(1-fluoroethyl)-1,2,3-triphenylpropane-1,3-dione
CID 175526561
2-hydroxy-3-methyl-2-phenylbutanal
CID 12859212

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid?
The IUPAC name of lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid (CID 174968652) is lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid.
What is the SMILES notation for lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid?
The canonical SMILES for lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid is CC(C)C(C(=O)O)(C(=O)O)c1ccccc1.[H-].[H-].[Li+].[Na+].
What is the InChIKey of lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid?
The InChIKey is HPFBBVZYFIAFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.Li.Na.2H/c1-8(2)12(10(13)14,11(15)16)9-6-4-3-5-7-9;;;;/h3-8H,1-2H3,(H,13,14)(H,15,16);;;;/q;2*+1;2*-1.
What are the key properties of lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid?
lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid has a molecular weight of 254.19 g/mol, XLogP of -4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid is sourced from PubChem (CID 174968652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).