2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid

C9H13BO5 — CID 123506421

IUPAC2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid
SMILESC=C1B(O)OC(CC(=O)O)C1=CCOC
InChIInChI=1S/C9H13BO5/c1-6-7(3-4-14-2)8(5-9(11)12)15-10(6)13/h3,8,13H,1,4-5H2,2H3,(H,11,12)
InChIKeyLPTYQGHFMILEDB-UHFFFAOYSA-N
MW212.01 g/mol
LogP0.01
Rot. Bonds4

About 2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid

2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid (PubChem CID 123506421) has the molecular formula C9H13BO5 and a molecular weight of 212.01 g/mol. Its IUPAC name is 2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid
PubChem CID123506421
Molecular FormulaC9H13BO5
Molecular Weight212.01 g/mol
Exact Mass212.09
IUPAC Name2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid
SMILESC=C1B(O)OC(CC(=O)O)C1=CCOC
InChIInChI=1S/C9H13BO5/c1-6-7(3-4-14-2)8(5-9(11)12)15-10(6)13/h3,8,13H,1,4-5H2,2H3,(H,11,12)
InChIKeyLPTYQGHFMILEDB-UHFFFAOYSA-N
XLogP0.01
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.01
LogP ≤ 50.01
H-Bond Donors ≤ 52
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-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid?
The IUPAC name of 2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid (CID 123506421) is 2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid.
What is the SMILES notation for 2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid?
The canonical SMILES for 2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid is C=C1B(O)OC(CC(=O)O)C1=CCOC.
What is the InChIKey of 2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid?
The InChIKey is LPTYQGHFMILEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO5/c1-6-7(3-4-14-2)8(5-9(11)12)15-10(6)13/h3,8,13H,1,4-5H2,2H3,(H,11,12).
What are the key properties of 2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid?
2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid has a molecular weight of 212.01 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-(2-methoxyethylidene)-3-methylideneoxaborolan-5-yl]acetic acid is sourced from PubChem (CID 123506421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).