6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C9H13BO5 — CID 66855480

IUPAC6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(O)CCB(O)O
InChIInChI=1S/C9H13BO5/c11-8(12)7-3-1-2-4-9(7,13)5-6-10(14)15/h1-4,7,13-15H,5-6H2,(H,11,12)
InChIKeyLHLWGDVTWUNZSV-UHFFFAOYSA-N
MW212.01 g/mol
LogP-0.59
Rot. Bonds4

About 6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66855480) has the molecular formula C9H13BO5 and a molecular weight of 212.01 g/mol. Its IUPAC name is 6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66855480
Molecular FormulaC9H13BO5
Molecular Weight212.01 g/mol
Exact Mass212.09
IUPAC Name6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(O)CCB(O)O
InChIInChI=1S/C9H13BO5/c11-8(12)7-3-1-2-4-9(7,13)5-6-10(14)15/h1-4,7,13-15H,5-6H2,(H,11,12)
InChIKeyLHLWGDVTWUNZSV-UHFFFAOYSA-N
XLogP-0.59
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.01
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
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 6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 66855480) is 6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(O)CCB(O)O.
What is the InChIKey of 6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LHLWGDVTWUNZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO5/c11-8(12)7-3-1-2-4-9(7,13)5-6-10(14)15/h1-4,7,13-15H,5-6H2,(H,11,12).
What are the key properties of 6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 212.01 g/mol, XLogP of -0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66855480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).