boric acid;butan-2-one

C4H11BO4 — CID 88852757

IUPACboric acid;butan-2-one
SMILESCCC(C)=O.OB(O)O
InChIInChI=1S/C4H8O.BH3O3/c1-3-4(2)5;2-1(3)4/h3H2,1-2H3;2-4H
InChIKeyNEYHGAQGPBEZNQ-UHFFFAOYSA-N
MW133.94 g/mol
LogP-1.07
Rot. Bonds1

About boric acid;butan-2-one

boric acid;butan-2-one (PubChem CID 88852757) has the molecular formula C4H11BO4 and a molecular weight of 133.94 g/mol. Its IUPAC name is boric acid;butan-2-one.

Molecular Properties

Compound Nameboric acid;butan-2-one
PubChem CID88852757
Molecular FormulaC4H11BO4
Molecular Weight133.94 g/mol
Exact Mass134.08
IUPAC Nameboric acid;butan-2-one
SMILESCCC(C)=O.OB(O)O
InChIInChI=1S/C4H8O.BH3O3/c1-3-4(2)5;2-1(3)4/h3H2,1-2H3;2-4H
InChIKeyNEYHGAQGPBEZNQ-UHFFFAOYSA-N
XLogP-1.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.94
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;oxotin
CID 57474512
acetylene;butan-2-one
CID 145415849
butan-2-one;methane;propan-2-one
CID 157260382
butan-2-one;ethane;propane
CID 169173049
butane-2,3-dione;butan-2-one
CID 158086231
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
boric acid;propanoic acid
CID 88603519
butan-2-one;ethane;methanamine
CID 172563476

Frequently Asked Questions

What is the IUPAC name of boric acid;butan-2-one?
The IUPAC name of boric acid;butan-2-one (CID 88852757) is boric acid;butan-2-one.
What is the SMILES notation for boric acid;butan-2-one?
The canonical SMILES for boric acid;butan-2-one is CCC(C)=O.OB(O)O.
What is the InChIKey of boric acid;butan-2-one?
The InChIKey is NEYHGAQGPBEZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.BH3O3/c1-3-4(2)5;2-1(3)4/h3H2,1-2H3;2-4H.
What are the key properties of boric acid;butan-2-one?
boric acid;butan-2-one has a molecular weight of 133.94 g/mol, XLogP of -1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;butan-2-one is sourced from PubChem (CID 88852757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).