(4-ethoxy-4-oxobutan-2-yl)boronic acid

C6H13BO4 — CID 130141814

IUPAC(4-ethoxy-4-oxobutan-2-yl)boronic acid
SMILESCCOC(=O)CC(C)B(O)O
InChIInChI=1S/C6H13BO4/c1-3-11-6(8)4-5(2)7(9)10/h5,9-10H,3-4H2,1-2H3
InChIKeyOAZLEQRWRGHJMD-UHFFFAOYSA-N
MW159.98 g/mol
LogP-0.20
Rot. Bonds4

About (4-ethoxy-4-oxobutan-2-yl)boronic acid

(4-ethoxy-4-oxobutan-2-yl)boronic acid (PubChem CID 130141814) has the molecular formula C6H13BO4 and a molecular weight of 159.98 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutan-2-yl)boronic acid.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutan-2-yl)boronic acid
PubChem CID130141814
Molecular FormulaC6H13BO4
Molecular Weight159.98 g/mol
Exact Mass160.09
IUPAC Name(4-ethoxy-4-oxobutan-2-yl)boronic acid
SMILESCCOC(=O)CC(C)B(O)O
InChIInChI=1S/C6H13BO4/c1-3-11-6(8)4-5(2)7(9)10/h5,9-10H,3-4H2,1-2H3
InChIKeyOAZLEQRWRGHJMD-UHFFFAOYSA-N
XLogP-0.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.98
LogP ≤ 5-0.20
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

ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
ethyl 4-amino-4-hydroxyimino-3-methylbutanoate
CID 173470343
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-[hydroxy(methyl)amino]butanoate
CID 131856293
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutan-2-yl)boronic acid?
The IUPAC name of (4-ethoxy-4-oxobutan-2-yl)boronic acid (CID 130141814) is (4-ethoxy-4-oxobutan-2-yl)boronic acid.
What is the SMILES notation for (4-ethoxy-4-oxobutan-2-yl)boronic acid?
The canonical SMILES for (4-ethoxy-4-oxobutan-2-yl)boronic acid is CCOC(=O)CC(C)B(O)O.
What is the InChIKey of (4-ethoxy-4-oxobutan-2-yl)boronic acid?
The InChIKey is OAZLEQRWRGHJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BO4/c1-3-11-6(8)4-5(2)7(9)10/h5,9-10H,3-4H2,1-2H3.
What are the key properties of (4-ethoxy-4-oxobutan-2-yl)boronic acid?
(4-ethoxy-4-oxobutan-2-yl)boronic acid has a molecular weight of 159.98 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutan-2-yl)boronic acid is sourced from PubChem (CID 130141814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).