ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid

C12H21BO3 — CID 145351621

IUPACethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid
SMILESCC.COCc1c(C)cc(C)cc1B(O)O
InChIInChI=1S/C10H15BO3.C2H6/c1-7-4-8(2)9(6-14-3)10(5-7)11(12)13;1-2/h4-5,12-13H,6H2,1-3H3;1-2H3
InChIKeyGBLOKQIXYRWVNE-UHFFFAOYSA-N
MW224.11 g/mol
LogP1.16
Rot. Bonds3

About ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid

ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid (PubChem CID 145351621) has the molecular formula C12H21BO3 and a molecular weight of 224.11 g/mol. Its IUPAC name is ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid.

Molecular Properties

Compound Nameethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid
PubChem CID145351621
Molecular FormulaC12H21BO3
Molecular Weight224.11 g/mol
Exact Mass224.16
IUPAC Nameethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid
SMILESCC.COCc1c(C)cc(C)cc1B(O)O
InChIInChI=1S/C10H15BO3.C2H6/c1-7-4-8(2)9(6-14-3)10(5-7)11(12)13;1-2/h4-5,12-13H,6H2,1-3H3;1-2H3
InChIKeyGBLOKQIXYRWVNE-UHFFFAOYSA-N
XLogP1.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
LogP ≤ 51.16
H-Bond Donors ≤ 52
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 ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid?
The IUPAC name of ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid (CID 145351621) is ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid.
What is the SMILES notation for ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid?
The canonical SMILES for ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid is CC.COCc1c(C)cc(C)cc1B(O)O.
What is the InChIKey of ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid?
The InChIKey is GBLOKQIXYRWVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BO3.C2H6/c1-7-4-8(2)9(6-14-3)10(5-7)11(12)13;1-2/h4-5,12-13H,6H2,1-3H3;1-2H3.
What are the key properties of ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid?
ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid has a molecular weight of 224.11 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-(methoxymethyl)-3,5-dimethylphenyl]boronic acid is sourced from PubChem (CID 145351621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).