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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Related Compounds

2-[(2S,5S)-5-(carboxymethyl)-3,6-dioxo-1,4-dioxan-2-yl]acetic acid
CID 151015112
2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid
CID 123457285
2-[(2S)-4,4-dimethyl-3-methylidene-5-oxooxolan-2-yl]acetic acid
CID 174162147
2-[(2R)-4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
CID 101083387
2-(4-bromo-3-methyl-5-oxo-2H-furan-2-yl)acetic acid
CID 10728431
2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
CID 3142067
2-[(4S)-5-oxo-2-(trichloromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 11780359
2-[(2S)-5-butyl-3-oxofuran-2-yl]acetic acid
CID 636601
2-(3-ethylidene-2-hydroxy-4-propan-2-ylideneoxaborolan-5-yl)acetic acid
CID 123164701
2-(3-tert-butyl-5-oxo-2H-furan-2-yl)acetic acid
CID 11148303
2-(3-bromo-5-oxo-2H-furan-2-yl)acetic acid
CID 14602994
2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid
CID 782715

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).