[5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol

C12H17BO3 — CID 100941336

IUPAC[5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol
SMILESCc1ccc(B2OCC(C)(CO)CO2)cc1
InChIInChI=1S/C12H17BO3/c1-10-3-5-11(6-4-10)13-15-8-12(2,7-14)9-16-13/h3-6,14H,7-9H2,1-2H3
InChIKeyCJXSYAWYJBUJQP-UHFFFAOYSA-N
MW220.08 g/mol
LogP0.74
Rot. Bonds2

About [5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol

[5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol (PubChem CID 100941336) has the molecular formula C12H17BO3 and a molecular weight of 220.08 g/mol. Its IUPAC name is [5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol.

Molecular Properties

Compound Name[5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol
PubChem CID100941336
Molecular FormulaC12H17BO3
Molecular Weight220.08 g/mol
Exact Mass220.13
IUPAC Name[5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol
SMILESCc1ccc(B2OCC(C)(CO)CO2)cc1
InChIInChI=1S/C12H17BO3/c1-10-3-5-11(6-4-10)13-15-8-12(2,7-14)9-16-13/h3-6,14H,7-9H2,1-2H3
InChIKeyCJXSYAWYJBUJQP-UHFFFAOYSA-N
XLogP0.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.08
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol?
The IUPAC name of [5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol (CID 100941336) is [5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol.
What is the SMILES notation for [5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol?
The canonical SMILES for [5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol is Cc1ccc(B2OCC(C)(CO)CO2)cc1.
What is the InChIKey of [5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol?
The InChIKey is CJXSYAWYJBUJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO3/c1-10-3-5-11(6-4-10)13-15-8-12(2,7-14)9-16-13/h3-6,14H,7-9H2,1-2H3.
What are the key properties of [5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol?
[5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol has a molecular weight of 220.08 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(4-methylphenyl)-1,3,2-dioxaborinan-5-yl]methanol is sourced from PubChem (CID 100941336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).