diacetyloxyboranyl acetate;N,N-diethylethanamine

C12H24BNO6 — CID 87465705

IUPACdiacetyloxyboranyl acetate;N,N-diethylethanamine
SMILESCC(=O)OB(OC(C)=O)OC(C)=O.CCN(CC)CC
InChIInChI=1S/C6H9BO6.C6H15N/c1-4(8)11-7(12-5(2)9)13-6(3)10;1-4-7(5-2)6-3/h1-3H3;4-6H2,1-3H3
InChIKeyGBDVWCOZJOFPNE-UHFFFAOYSA-N
MW289.14 g/mol
LogP1.01
Rot. Bonds6

About diacetyloxyboranyl acetate;N,N-diethylethanamine

diacetyloxyboranyl acetate;N,N-diethylethanamine (PubChem CID 87465705) has the molecular formula C12H24BNO6 and a molecular weight of 289.14 g/mol. Its IUPAC name is diacetyloxyboranyl acetate;N,N-diethylethanamine.

Molecular Properties

Compound Namediacetyloxyboranyl acetate;N,N-diethylethanamine
PubChem CID87465705
Molecular FormulaC12H24BNO6
Molecular Weight289.14 g/mol
Exact Mass289.17
IUPAC Namediacetyloxyboranyl acetate;N,N-diethylethanamine
SMILESCC(=O)OB(OC(C)=O)OC(C)=O.CCN(CC)CC
InChIInChI=1S/C6H9BO6.C6H15N/c1-4(8)11-7(12-5(2)9)13-6(3)10;1-4-7(5-2)6-3/h1-3H3;4-6H2,1-3H3
InChIKeyGBDVWCOZJOFPNE-UHFFFAOYSA-N
XLogP1.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylethanamine;N-methylacetamide
CID 19745535
acetic acid;N,N-diethylethanamine;dihydrochloride
CID 173065244
N,N-diethylethanamine;hypofluorous acid
CID 157218487
N,N-diethylethanamine;methanol;acetate
CID 19101833
N,N-diethylethanamine;N-ethylacetamide
CID 174959939
bis(N,N-diethylethanamine);oxalic acid
CID 71339505
dichloromethane;N,N-diethylethanamine;ethyl acetate;methanol
CID 22169411
N,N-diethylethanamine;hydroxycarbamic acid
CID 174953323
N,N-diethylethanamine;3-oxobutanoate
CID 19857191
N,N-diethylethanamine;ethyl methyl carbonate
CID 175445497
N,N-diethylethanamine;ethane
CID 22114990
sodium;diacetyloxyboranyl acetate;ethane;hydride;propanal;toluene
CID 159857110

Frequently Asked Questions

What is the IUPAC name of diacetyloxyboranyl acetate;N,N-diethylethanamine?
The IUPAC name of diacetyloxyboranyl acetate;N,N-diethylethanamine (CID 87465705) is diacetyloxyboranyl acetate;N,N-diethylethanamine.
What is the SMILES notation for diacetyloxyboranyl acetate;N,N-diethylethanamine?
The canonical SMILES for diacetyloxyboranyl acetate;N,N-diethylethanamine is CC(=O)OB(OC(C)=O)OC(C)=O.CCN(CC)CC.
What is the InChIKey of diacetyloxyboranyl acetate;N,N-diethylethanamine?
The InChIKey is GBDVWCOZJOFPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BO6.C6H15N/c1-4(8)11-7(12-5(2)9)13-6(3)10;1-4-7(5-2)6-3/h1-3H3;4-6H2,1-3H3.
What are the key properties of diacetyloxyboranyl acetate;N,N-diethylethanamine?
diacetyloxyboranyl acetate;N,N-diethylethanamine has a molecular weight of 289.14 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyloxyboranyl acetate;N,N-diethylethanamine is sourced from PubChem (CID 87465705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).