[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid

C13H19BO4 — CID 65162445

IUPAC[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid
SMILESCc1ccc(OCCC2CCCO2)c(B(O)O)c1
InChIInChI=1S/C13H19BO4/c1-10-4-5-13(12(9-10)14(15)16)18-8-6-11-3-2-7-17-11/h4-5,9,11,15-16H,2-3,6-8H2,1H3
InChIKeySQIXGODFLIRPRC-UHFFFAOYSA-N
MW250.10 g/mol
LogP0.62
Rot. Bonds5

About [5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid

[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid (PubChem CID 65162445) has the molecular formula C13H19BO4 and a molecular weight of 250.10 g/mol. Its IUPAC name is [5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid
PubChem CID65162445
Molecular FormulaC13H19BO4
Molecular Weight250.10 g/mol
Exact Mass250.14
IUPAC Name[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid
SMILESCc1ccc(OCCC2CCCO2)c(B(O)O)c1
InChIInChI=1S/C13H19BO4/c1-10-4-5-13(12(9-10)14(15)16)18-8-6-11-3-2-7-17-11/h4-5,9,11,15-16H,2-3,6-8H2,1H3
InChIKeySQIXGODFLIRPRC-UHFFFAOYSA-N
XLogP0.62
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 50.62
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

2-[2-(2-bromo-4-methylphenoxy)ethyl]oxolane
CID 65161378
1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158929
(1S)-1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 79004695
1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]propan-2-amine
CID 65164886
N-[[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158505
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
N-ethyl-1-[4-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158607
[5-methoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65163081
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103
5-methoxy-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159007
1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 65158556
1-(2-ethoxy-5-methylphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65158041

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid (CID 65162445) is [5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid is Cc1ccc(OCCC2CCCO2)c(B(O)O)c1.
What is the InChIKey of [5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid?
The InChIKey is SQIXGODFLIRPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO4/c1-10-4-5-13(12(9-10)14(15)16)18-8-6-11-3-2-7-17-11/h4-5,9,11,15-16H,2-3,6-8H2,1H3.
What are the key properties of [5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid?
[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid has a molecular weight of 250.10 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 65162445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).