sodium;acetic acid;boranuide;ethyl acetate

C8H20BNaO6 — CID 174143954

IUPACsodium;acetic acid;boranuide;ethyl acetate
SMILESCC(=O)O.CC(=O)O.CCOC(C)=O.[BH4-].[Na+]
InChIInChI=1S/C4H8O2.2C2H4O2.BH4.Na/c1-3-6-4(2)5;2*1-2(3)4;;/h3H2,1-2H3;2*1H3,(H,3,4);1H4;/q;;;-1;+1
InChIKeyDLPZHUFVVGXHOQ-UHFFFAOYSA-N
MW246.04 g/mol
LogP-3.70
Rot. Bonds1

About sodium;acetic acid;boranuide;ethyl acetate

sodium;acetic acid;boranuide;ethyl acetate (PubChem CID 174143954) has the molecular formula C8H20BNaO6 and a molecular weight of 246.04 g/mol. Its IUPAC name is sodium;acetic acid;boranuide;ethyl acetate.

Molecular Properties

Compound Namesodium;acetic acid;boranuide;ethyl acetate
PubChem CID174143954
Molecular FormulaC8H20BNaO6
Molecular Weight246.04 g/mol
Exact Mass246.13
IUPAC Namesodium;acetic acid;boranuide;ethyl acetate
SMILESCC(=O)O.CC(=O)O.CCOC(C)=O.[BH4-].[Na+]
InChIInChI=1S/C4H8O2.2C2H4O2.BH4.Na/c1-3-6-4(2)5;2*1-2(3)4;;/h3H2,1-2H3;2*1H3,(H,3,4);1H4;/q;;;-1;+1
InChIKeyDLPZHUFVVGXHOQ-UHFFFAOYSA-N
XLogP-3.70
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.04
LogP ≤ 5-3.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;azane;ethyl acetate
CID 25050725
acetic acid;ethyl acetate;hydroiodide
CID 174390773
acetic acid;ethyl acetate;methanol;hydrate
CID 22501395
sodium;ethyl acetate;iodide
CID 175319293
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
sodium;ethyl acetate;hydroxide;hydrate
CID 174492243
azane;carbonic acid;ethyl acetate
CID 175094152
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;boranuide;ethyl acetate?
The IUPAC name of sodium;acetic acid;boranuide;ethyl acetate (CID 174143954) is sodium;acetic acid;boranuide;ethyl acetate.
What is the SMILES notation for sodium;acetic acid;boranuide;ethyl acetate?
The canonical SMILES for sodium;acetic acid;boranuide;ethyl acetate is CC(=O)O.CC(=O)O.CCOC(C)=O.[BH4-].[Na+].
What is the InChIKey of sodium;acetic acid;boranuide;ethyl acetate?
The InChIKey is DLPZHUFVVGXHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.2C2H4O2.BH4.Na/c1-3-6-4(2)5;2*1-2(3)4;;/h3H2,1-2H3;2*1H3,(H,3,4);1H4;/q;;;-1;+1.
What are the key properties of sodium;acetic acid;boranuide;ethyl acetate?
sodium;acetic acid;boranuide;ethyl acetate has a molecular weight of 246.04 g/mol, XLogP of -3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;boranuide;ethyl acetate is sourced from PubChem (CID 174143954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).