[3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid

C13H19BO4 — CID 63216780

IUPAC[3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCC1CCOCC1
InChIInChI=1S/C13H19BO4/c1-10-8-12(14(15)16)2-3-13(10)18-9-11-4-6-17-7-5-11/h2-3,8,11,15-16H,4-7,9H2,1H3
InChIKeyQYUHHVCUVKLVCS-UHFFFAOYSA-N
MW250.10 g/mol
LogP0.48
Rot. Bonds4

About [3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid

[3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid (PubChem CID 63216780) has the molecular formula C13H19BO4 and a molecular weight of 250.10 g/mol. Its IUPAC name is [3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid
PubChem CID63216780
Molecular FormulaC13H19BO4
Molecular Weight250.10 g/mol
Exact Mass250.14
IUPAC Name[3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCC1CCOCC1
InChIInChI=1S/C13H19BO4/c1-10-8-12(14(15)16)2-3-13(10)18-9-11-4-6-17-7-5-11/h2-3,8,11,15-16H,4-7,9H2,1H3
InChIKeyQYUHHVCUVKLVCS-UHFFFAOYSA-N
XLogP0.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(oxan-4-ylmethoxy)naphthalen-2-yl]boronic acid
CID 62386802
[6-(oxan-4-ylmethoxy)-3-pyridinyl]boronic acid
CID 71093696
[3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]phenyl]boronic acid
CID 64535557
5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 107929588
[5-fluoro-2-[[(3R)-oxolan-3-yl]methoxy]phenyl]boronic acid
CID 99773305
[2-(cyclopropylmethoxy)-5-methylphenyl]boronic acid
CID 43560577
N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 54976809
N-methyl-1-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]methanamine
CID 55204163
3-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 62384806
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638
3-[(2,4-dimethylphenoxy)methyl]oxetane
CID 116820131
1-(cyclopropylmethoxy)-4-ethyl-2-methylbenzene
CID 155323138

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid?
The IUPAC name of [3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid (CID 63216780) is [3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid?
The canonical SMILES for [3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid is Cc1cc(B(O)O)ccc1OCC1CCOCC1.
What is the InChIKey of [3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid?
The InChIKey is QYUHHVCUVKLVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO4/c1-10-8-12(14(15)16)2-3-13(10)18-9-11-4-6-17-7-5-11/h2-3,8,11,15-16H,4-7,9H2,1H3.
What are the key properties of [3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid?
[3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid has a molecular weight of 250.10 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(oxan-4-ylmethoxy)phenyl]boronic acid is sourced from PubChem (CID 63216780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).