1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole

C20H26B2O4 — CID 157201026

IUPAC1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
SMILESCC(C)c1ccc2c(c1)B(O)OC2.CC(C)c1ccc2c(c1)COB2O
InChIInChI=1S/2C10H13BO2/c1-7(2)8-3-4-10-9(5-8)6-13-11(10)12;1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h2*3-5,7,12H,6H2,1-2H3
InChIKeyAQUJPFNGEMTQRF-UHFFFAOYSA-N
MW352.05 g/mol
LogP2.06
Rot. Bonds2

About 1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole

1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole (PubChem CID 157201026) has the molecular formula C20H26B2O4 and a molecular weight of 352.05 g/mol. Its IUPAC name is 1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
PubChem CID157201026
Molecular FormulaC20H26B2O4
Molecular Weight352.05 g/mol
Exact Mass352.20
IUPAC Name1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
SMILESCC(C)c1ccc2c(c1)B(O)OC2.CC(C)c1ccc2c(c1)COB2O
InChIInChI=1S/2C10H13BO2/c1-7(2)8-3-4-10-9(5-8)6-13-11(10)12;1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h2*3-5,7,12H,6H2,1-2H3
InChIKeyAQUJPFNGEMTQRF-UHFFFAOYSA-N
XLogP2.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.05
LogP ≤ 52.06
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 1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole (CID 157201026) is 1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole is CC(C)c1ccc2c(c1)B(O)OC2.CC(C)c1ccc2c(c1)COB2O.
What is the InChIKey of 1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole?
The InChIKey is AQUJPFNGEMTQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13BO2/c1-7(2)8-3-4-10-9(5-8)6-13-11(10)12;1-7(2)8-3-4-9-6-13-11(12)10(9)5-8/h2*3-5,7,12H,6H2,1-2H3.
What are the key properties of 1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole?
1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole has a molecular weight of 352.05 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole is sourced from PubChem (CID 157201026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).