(8-ethylnaphthalen-1-yl)oxyboronic acid

C12H13BO3 — CID 175971110

IUPAC(8-ethylnaphthalen-1-yl)oxyboronic acid
SMILESCCc1cccc2cccc(OB(O)O)c12
InChIInChI=1S/C12H13BO3/c1-2-9-5-3-6-10-7-4-8-11(12(9)10)16-13(14)15/h3-8,14-15H,2H2,1H3
InChIKeyRESYCVLWWGQVFW-UHFFFAOYSA-N
MW216.05 g/mol
LogP1.75
Rot. Bonds3

About (8-ethylnaphthalen-1-yl)oxyboronic acid

(8-ethylnaphthalen-1-yl)oxyboronic acid (PubChem CID 175971110) has the molecular formula C12H13BO3 and a molecular weight of 216.05 g/mol. Its IUPAC name is (8-ethylnaphthalen-1-yl)oxyboronic acid.

Molecular Properties

Compound Name(8-ethylnaphthalen-1-yl)oxyboronic acid
PubChem CID175971110
Molecular FormulaC12H13BO3
Molecular Weight216.05 g/mol
Exact Mass216.10
IUPAC Name(8-ethylnaphthalen-1-yl)oxyboronic acid
SMILESCCc1cccc2cccc(OB(O)O)c12
InChIInChI=1S/C12H13BO3/c1-2-9-5-3-6-10-7-4-8-11(12(9)10)16-13(14)15/h3-8,14-15H,2H2,1H3
InChIKeyRESYCVLWWGQVFW-UHFFFAOYSA-N
XLogP1.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 51.75
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

(8-ethylnaphthalen-1-yl)methanol
CID 59514335
[2-[(dimethylamino)methyl]phenoxy]boronic acid
CID 54036588
(2,3,4-triethylphenoxy)boronic acid
CID 68718555
[2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid
CID 23452034
(2-undec-7-enylphenoxy)boronic acid
CID 175221024
1-methoxy-8-propylnaphthalene
CID 22401887
8-ethylnaphthalene-1-sulfonic acid
CID 101314983
2-[8-(trifluoromethoxy)naphthalen-1-yl]acetic acid
CID 118819095
1-ethylnaphthalene;pyrene
CID 174849884
1-(2-ethylphenoxy)naphthalene
CID 154158015
CID 70628268
CID 70628268
1-benzofuran-7-yloxyboronic acid
CID 171573912

Frequently Asked Questions

What is the IUPAC name of (8-ethylnaphthalen-1-yl)oxyboronic acid?
The IUPAC name of (8-ethylnaphthalen-1-yl)oxyboronic acid (CID 175971110) is (8-ethylnaphthalen-1-yl)oxyboronic acid.
What is the SMILES notation for (8-ethylnaphthalen-1-yl)oxyboronic acid?
The canonical SMILES for (8-ethylnaphthalen-1-yl)oxyboronic acid is CCc1cccc2cccc(OB(O)O)c12.
What is the InChIKey of (8-ethylnaphthalen-1-yl)oxyboronic acid?
The InChIKey is RESYCVLWWGQVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO3/c1-2-9-5-3-6-10-7-4-8-11(12(9)10)16-13(14)15/h3-8,14-15H,2H2,1H3.
What are the key properties of (8-ethylnaphthalen-1-yl)oxyboronic acid?
(8-ethylnaphthalen-1-yl)oxyboronic acid has a molecular weight of 216.05 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethylnaphthalen-1-yl)oxyboronic acid is sourced from PubChem (CID 175971110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).