[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid

C11H17BO3 — CID 3708480

IUPAC[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid
SMILESCC(C)(C)OCc1ccc(B(O)O)cc1
InChIInChI=1S/C11H17BO3/c1-11(2,3)15-8-9-4-6-10(7-5-9)12(13)14/h4-7,13-14H,8H2,1-3H3
InChIKeySWBBCXVELDRAPH-UHFFFAOYSA-N
MW208.07 g/mol
LogP0.68
Rot. Bonds3

About [4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid

[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid (PubChem CID 3708480) has the molecular formula C11H17BO3 and a molecular weight of 208.07 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid
PubChem CID3708480
Molecular FormulaC11H17BO3
Molecular Weight208.07 g/mol
Exact Mass208.13
IUPAC Name[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid
SMILESCC(C)(C)OCc1ccc(B(O)O)cc1
InChIInChI=1S/C11H17BO3/c1-11(2,3)15-8-9-4-6-10(7-5-9)12(13)14/h4-7,13-14H,8H2,1-3H3
InChIKeySWBBCXVELDRAPH-UHFFFAOYSA-N
XLogP0.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Benzyl acetate
CID 8785
Dibenzyl ether
CID 7657
Benzyl propionate
CID 31219
1-Phenylethyl Acetate
CID 62341
Benzyl ethyl ether
CID 10873
2-(Benzyloxy) ethanol
CID 12141
Benzyl butyl ether
CID 61134
(Diethoxymethyl)benzene
CID 69884
Benzyl methyl ether
CID 10869
1,4-Bis(Methoxymethyl)Benzene
CID 81239
Allyl benzyl ether
CID 84542
Benzyl octyl ether
CID 347508

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid (CID 3708480) is [4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid is CC(C)(C)OCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid?
The InChIKey is SWBBCXVELDRAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO3/c1-11(2,3)15-8-9-4-6-10(7-5-9)12(13)14/h4-7,13-14H,8H2,1-3H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid?
[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid has a molecular weight of 208.07 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxymethyl]phenyl]boronic acid is sourced from PubChem (CID 3708480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).