(3-hexoxyphenyl)boronic acid

C12H19BO3 — CID 43145336

IUPAC(3-hexoxyphenyl)boronic acid
SMILESCCCCCCOc1cccc(B(O)O)c1
InChIInChI=1S/C12H19BO3/c1-2-3-4-5-9-16-12-8-6-7-11(10-12)13(14)15/h6-8,10,14-15H,2-5,9H2,1H3
InChIKeyLHUPSBMTJZBMES-UHFFFAOYSA-N
MW222.09 g/mol
LogP1.33
Rot. Bonds7

About (3-hexoxyphenyl)boronic acid

(3-hexoxyphenyl)boronic acid (PubChem CID 43145336) has the molecular formula C12H19BO3 and a molecular weight of 222.09 g/mol. Its IUPAC name is (3-hexoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-hexoxyphenyl)boronic acid
PubChem CID43145336
Molecular FormulaC12H19BO3
Molecular Weight222.09 g/mol
Exact Mass222.14
IUPAC Name(3-hexoxyphenyl)boronic acid
SMILESCCCCCCOc1cccc(B(O)O)c1
InChIInChI=1S/C12H19BO3/c1-2-3-4-5-9-16-12-8-6-7-11(10-12)13(14)15/h6-8,10,14-15H,2-5,9H2,1H3
InChIKeyLHUPSBMTJZBMES-UHFFFAOYSA-N
XLogP1.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
3-dodecoxyphenol
CID 15719132
[3-(heptoxymethyl)phenyl]boronic acid
CID 54971032
sodium 3-octoxyphenolate
CID 159078373
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
[3-(methoxymethoxy)phenyl]boronic acid
CID 22606941
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
tris(3-hexadecoxyphenyl)-hydroxysilane
CID 22342077
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid
CID 54970593

Frequently Asked Questions

What is the IUPAC name of (3-hexoxyphenyl)boronic acid?
The IUPAC name of (3-hexoxyphenyl)boronic acid (CID 43145336) is (3-hexoxyphenyl)boronic acid.
What is the SMILES notation for (3-hexoxyphenyl)boronic acid?
The canonical SMILES for (3-hexoxyphenyl)boronic acid is CCCCCCOc1cccc(B(O)O)c1.
What is the InChIKey of (3-hexoxyphenyl)boronic acid?
The InChIKey is LHUPSBMTJZBMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO3/c1-2-3-4-5-9-16-12-8-6-7-11(10-12)13(14)15/h6-8,10,14-15H,2-5,9H2,1H3.
What are the key properties of (3-hexoxyphenyl)boronic acid?
(3-hexoxyphenyl)boronic acid has a molecular weight of 222.09 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexoxyphenyl)boronic acid is sourced from PubChem (CID 43145336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).