[2-ethyl-4-(hydroxymethyl)phenyl]boronic acid

C9H13BO3 — CID 175955829

IUPAC[2-ethyl-4-(hydroxymethyl)phenyl]boronic acid
SMILESCCc1cc(CO)ccc1B(O)O
InChIInChI=1S/C9H13BO3/c1-2-8-5-7(6-11)3-4-9(8)10(12)13/h3-5,11-13H,2,6H2,1H3
InChIKeyFBGYIBARMFXYGQ-UHFFFAOYSA-N
MW180.01 g/mol
LogP-0.58
Rot. Bonds3

About [2-ethyl-4-(hydroxymethyl)phenyl]boronic acid

[2-ethyl-4-(hydroxymethyl)phenyl]boronic acid (PubChem CID 175955829) has the molecular formula C9H13BO3 and a molecular weight of 180.01 g/mol. Its IUPAC name is [2-ethyl-4-(hydroxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-ethyl-4-(hydroxymethyl)phenyl]boronic acid
PubChem CID175955829
Molecular FormulaC9H13BO3
Molecular Weight180.01 g/mol
Exact Mass180.10
IUPAC Name[2-ethyl-4-(hydroxymethyl)phenyl]boronic acid
SMILESCCc1cc(CO)ccc1B(O)O
InChIInChI=1S/C9H13BO3/c1-2-8-5-7(6-11)3-4-9(8)10(12)13/h3-5,11-13H,2,6H2,1H3
InChIKeyFBGYIBARMFXYGQ-UHFFFAOYSA-N
XLogP-0.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-4-fluorophenyl)boronic acid
CID 90206315
2-ethyl-5-(hydroxymethyl)benzaldehyde
CID 131311847
[3-ethyl-4-(4-propylphenyl)phenyl]methanol
CID 90163510
aminooxy-(2,4-diethylphenyl)borinic acid
CID 68784398
(2,4-diethylphenyl)methanol
CID 21414896
[4-ethyl-3-(hydroxyamino)phenyl]methanol
CID 123664277
2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
CID 134618730
CID 157492366
CID 157492366
2-[2-ethyl-4-(hydroxymethyl)phenoxy]acetic acid
CID 18448337
[4-(2-ethylphenoxy)-3-methylphenyl]methanol
CID 62125436
(5-ethyl-2-hydroxyphenyl)boronic acid
CID 18617035
4-[4-[4-[2-(4-butylphenyl)ethyl]-2-ethylphenyl]-3-ethylphenyl]butan-1-ol;2-[4-[4-[2-(4-butylphenyl)ethyl]-2-ethylphenyl]-3-ethylphenyl]ethanol;[4-[4-[2-(4-butylphenyl)ethyl]-2-ethylphenyl]-3-ethylphenyl]methanol;5-[4-[4-[2-(4-butylphenyl)ethyl]-2-ethylphenyl]-3-ethylphenyl]pentan-1-ol;3-[4-[4-[2-(4-butylphenyl)ethyl]-2-ethylphenyl]-3-ethylphenyl]propan-1-ol;4-[3-ethyl-4-[2-ethyl-4-[2-(4-propylphenyl)ethyl]phenyl]phenyl]butan-1-ol;2-[3-ethyl-4-[2-ethyl-4-[2-(4-propylphenyl)ethyl]phenyl]phenyl]ethanol;[3-ethyl-4-[2-ethyl-4-[2-(4-propylphenyl)ethyl]phenyl]phenyl]methanol;5-[3-ethyl-4-[2-ethyl-4-[2-(4-propylphenyl)ethyl]phenyl]phenyl]pentan-1-ol;3-[3-ethyl-4-[2-ethyl-4-[2-(4-propylphenyl)ethyl]phenyl]phenyl]propan-1-ol
CID 161060836

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-(hydroxymethyl)phenyl]boronic acid?
The IUPAC name of [2-ethyl-4-(hydroxymethyl)phenyl]boronic acid (CID 175955829) is [2-ethyl-4-(hydroxymethyl)phenyl]boronic acid.
What is the SMILES notation for [2-ethyl-4-(hydroxymethyl)phenyl]boronic acid?
The canonical SMILES for [2-ethyl-4-(hydroxymethyl)phenyl]boronic acid is CCc1cc(CO)ccc1B(O)O.
What is the InChIKey of [2-ethyl-4-(hydroxymethyl)phenyl]boronic acid?
The InChIKey is FBGYIBARMFXYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO3/c1-2-8-5-7(6-11)3-4-9(8)10(12)13/h3-5,11-13H,2,6H2,1H3.
What are the key properties of [2-ethyl-4-(hydroxymethyl)phenyl]boronic acid?
[2-ethyl-4-(hydroxymethyl)phenyl]boronic acid has a molecular weight of 180.01 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-(hydroxymethyl)phenyl]boronic acid is sourced from PubChem (CID 175955829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).