sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene

C25H38BNaO7 — CID 159857110

IUPACsodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene
SMILESCC.CC(=O)OB(OC(C)=O)OC(C)=O.CCC=O.Cc1ccccc1.Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/2C7H8.C6H9BO6.C3H6O.C2H6.Na.H/c2*1-7-5-3-2-4-6-7;1-4(8)11-7(12-5(2)9)13-6(3)10;1-2-3-4;1-2;;/h2*2-6H,1H3;1-3H3;3H,2H2,1H3;1-2H3;;/q;;;;;+1;-1
InChIKeyNILHZLGPDLTWBR-UHFFFAOYSA-N
MW484.37 g/mol
LogP2.39
Rot. Bonds4

About sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene

sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene (PubChem CID 159857110) has the molecular formula C25H38BNaO7 and a molecular weight of 484.37 g/mol. Its IUPAC name is sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene.

Molecular Properties

Compound Namesodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene
PubChem CID159857110
Molecular FormulaC25H38BNaO7
Molecular Weight484.37 g/mol
Exact Mass484.26
IUPAC Namesodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene
SMILESCC.CC(=O)OB(OC(C)=O)OC(C)=O.CCC=O.Cc1ccccc1.Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/2C7H8.C6H9BO6.C3H6O.C2H6.Na.H/c2*1-7-5-3-2-4-6-7;1-4(8)11-7(12-5(2)9)13-6(3)10;1-2-3-4;1-2;;/h2*2-6H,1H3;1-3H3;3H,2H2,1H3;1-2H3;;/q;;;;;+1;-1
InChIKeyNILHZLGPDLTWBR-UHFFFAOYSA-N
XLogP2.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene?
The IUPAC name of sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene (CID 159857110) is sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene.
What is the SMILES notation for sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene?
The canonical SMILES for sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene is CC.CC(=O)OB(OC(C)=O)OC(C)=O.CCC=O.Cc1ccccc1.Cc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene?
The InChIKey is NILHZLGPDLTWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8.C6H9BO6.C3H6O.C2H6.Na.H/c2*1-7-5-3-2-4-6-7;1-4(8)11-7(12-5(2)9)13-6(3)10;1-2-3-4;1-2;;/h2*2-6H,1H3;1-3H3;3H,2H2,1H3;1-2H3;;/q;;;;;+1;-1.
What are the key properties of sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene?
sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene has a molecular weight of 484.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene is sourced from PubChem (CID 159857110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).