2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid

C7H11BO4 — CID 123457285

IUPAC2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid
SMILESC=C1C(CC(=O)O)OB(O)C1C
InChIInChI=1S/C7H11BO4/c1-4-5(2)8(11)12-6(4)3-7(9)10/h5-6,11H,1,3H2,2H3,(H,9,10)
InChIKeyGWEZANSOAPTVLV-UHFFFAOYSA-N
MW169.97 g/mol
LogP0.29
Rot. Bonds2

About 2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid

2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid (PubChem CID 123457285) has the molecular formula C7H11BO4 and a molecular weight of 169.97 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid
PubChem CID123457285
Molecular FormulaC7H11BO4
Molecular Weight169.97 g/mol
Exact Mass170.08
IUPAC Name2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid
SMILESC=C1C(CC(=O)O)OB(O)C1C
InChIInChI=1S/C7H11BO4/c1-4-5(2)8(11)12-6(4)3-7(9)10/h5-6,11H,1,3H2,2H3,(H,9,10)
InChIKeyGWEZANSOAPTVLV-UHFFFAOYSA-N
XLogP0.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.97
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid?
The IUPAC name of 2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid (CID 123457285) is 2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid.
What is the SMILES notation for 2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid?
The canonical SMILES for 2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid is C=C1C(CC(=O)O)OB(O)C1C.
What is the InChIKey of 2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid?
The InChIKey is GWEZANSOAPTVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BO4/c1-4-5(2)8(11)12-6(4)3-7(9)10/h5-6,11H,1,3H2,2H3,(H,9,10).
What are the key properties of 2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid?
2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid has a molecular weight of 169.97 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methyl-4-methylideneoxaborolan-5-yl)acetic acid is sourced from PubChem (CID 123457285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).