acetic acid;acetyl acetate;oxoborinic acid

C6H11BO7 — CID 88675816

IUPACacetic acid;acetyl acetate;oxoborinic acid
SMILESCC(=O)O.CC(=O)OC(C)=O.O=BO
InChIInChI=1S/C4H6O3.C2H4O2.BHO2/c1-3(5)7-4(2)6;1-2(3)4;2-1-3/h1-2H3;1H3,(H,3,4);2H
InChIKeyUYSLNYHQUVRWIK-UHFFFAOYSA-N
MW205.96 g/mol
LogP-0.87
Rot. Bonds

About acetic acid;acetyl acetate;oxoborinic acid

acetic acid;acetyl acetate;oxoborinic acid (PubChem CID 88675816) has the molecular formula C6H11BO7 and a molecular weight of 205.96 g/mol. Its IUPAC name is acetic acid;acetyl acetate;oxoborinic acid.

Molecular Properties

Compound Nameacetic acid;acetyl acetate;oxoborinic acid
PubChem CID88675816
Molecular FormulaC6H11BO7
Molecular Weight205.96 g/mol
Exact Mass206.06
IUPAC Nameacetic acid;acetyl acetate;oxoborinic acid
SMILESCC(=O)O.CC(=O)OC(C)=O.O=BO
InChIInChI=1S/C4H6O3.C2H4O2.BHO2/c1-3(5)7-4(2)6;1-2(3)4;2-1-3/h1-2H3;1H3,(H,3,4);2H
InChIKeyUYSLNYHQUVRWIK-UHFFFAOYSA-N
XLogP-0.87
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.96
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 160689228
acetic acid;acetyl acetate;dihydroxy(oxo)phosphanium
CID 126843366
acetyl acetate;carbanide;gold
CID 87857087
acetyl acetate;zinc;dihydrate
CID 174593639
aluminum;acetyl acetate;trichloride
CID 86584360
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;2-oxopropanoic acid;vanadium
CID 174449179
acetic acid;ruthenium
CID 175502908
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl acetate;oxoborinic acid?
The IUPAC name of acetic acid;acetyl acetate;oxoborinic acid (CID 88675816) is acetic acid;acetyl acetate;oxoborinic acid.
What is the SMILES notation for acetic acid;acetyl acetate;oxoborinic acid?
The canonical SMILES for acetic acid;acetyl acetate;oxoborinic acid is CC(=O)O.CC(=O)OC(C)=O.O=BO.
What is the InChIKey of acetic acid;acetyl acetate;oxoborinic acid?
The InChIKey is UYSLNYHQUVRWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H4O2.BHO2/c1-3(5)7-4(2)6;1-2(3)4;2-1-3/h1-2H3;1H3,(H,3,4);2H.
What are the key properties of acetic acid;acetyl acetate;oxoborinic acid?
acetic acid;acetyl acetate;oxoborinic acid has a molecular weight of 205.96 g/mol, XLogP of -0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl acetate;oxoborinic acid is sourced from PubChem (CID 88675816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).