2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid

C5H7BO5 — CID 147341077

IUPAC2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid
SMILESCB1OC(=O)C(CC(=O)O)O1
InChIInChI=1S/C5H7BO5/c1-6-10-3(2-4(7)8)5(9)11-6/h3H,2H2,1H3,(H,7,8)
InChIKeyDDMQSURIMZJIHL-UHFFFAOYSA-N
MW157.92 g/mol
LogP-0.48
Rot. Bonds2

About 2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid

2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid (PubChem CID 147341077) has the molecular formula C5H7BO5 and a molecular weight of 157.92 g/mol. Its IUPAC name is 2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid
PubChem CID147341077
Molecular FormulaC5H7BO5
Molecular Weight157.92 g/mol
Exact Mass158.04
IUPAC Name2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid
SMILESCB1OC(=O)C(CC(=O)O)O1
InChIInChI=1S/C5H7BO5/c1-6-10-3(2-4(7)8)5(9)11-6/h3H,2H2,1H3,(H,7,8)
InChIKeyDDMQSURIMZJIHL-UHFFFAOYSA-N
XLogP-0.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.92
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid?
The IUPAC name of 2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid (CID 147341077) is 2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid is CB1OC(=O)C(CC(=O)O)O1.
What is the InChIKey of 2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid?
The InChIKey is DDMQSURIMZJIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BO5/c1-6-10-3(2-4(7)8)5(9)11-6/h3H,2H2,1H3,(H,7,8).
What are the key properties of 2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid?
2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid has a molecular weight of 157.92 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-oxo-1,3,2-dioxaborolan-4-yl)acetic acid is sourced from PubChem (CID 147341077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).