(2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid

C17H24B2O4 — CID 159769329

IUPAC(2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid
SMILESCCCc1ccc(B(O)O)cc1.CCc1ccccc1B(O)O
InChIInChI=1S/C9H13BO2.C8H11BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2-7-5-3-4-6-8(7)9(10)11/h4-7,11-12H,2-3H2,1H3;3-6,10-11H,2H2,1H3
InChIKeyNFXJOVBHAZKTRB-UHFFFAOYSA-N
MW314.00 g/mol
LogP0.25
Rot. Bonds5

About (2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid

(2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid (PubChem CID 159769329) has the molecular formula C17H24B2O4 and a molecular weight of 314.00 g/mol. Its IUPAC name is (2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid.

Molecular Properties

Compound Name(2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid
PubChem CID159769329
Molecular FormulaC17H24B2O4
Molecular Weight314.00 g/mol
Exact Mass314.19
IUPAC Name(2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid
SMILESCCCc1ccc(B(O)O)cc1.CCc1ccccc1B(O)O
InChIInChI=1S/C9H13BO2.C8H11BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2-7-5-3-4-6-8(7)9(10)11/h4-7,11-12H,2-3H2,1H3;3-6,10-11H,2H2,1H3
InChIKeyNFXJOVBHAZKTRB-UHFFFAOYSA-N
XLogP0.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.00
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 157492366
CID 157492366
[4-(2-propylphenyl)phenyl]boronic acid
CID 141105485
(4-ethylphenyl)boronic acid;octane
CID 165134887
[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
CID 65488036
(2-ethylphenyl)-diphenylborane
CID 141154731
[2-(aminomethyl)phenyl]boronic acid;hydrochloride
CID 46738919
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668
1-(4-propylphenyl)propan-2-one
CID 82490574
[4-(3-methyl-2-oxobutyl)phenyl]boronic acid
CID 90365047
[2-ethyl-4-(hydroxymethyl)phenyl]boronic acid
CID 175955829
(4-butylphenyl)-hydroxyborinate
CID 163699076

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid?
The IUPAC name of (2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid (CID 159769329) is (2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid.
What is the SMILES notation for (2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid?
The canonical SMILES for (2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid is CCCc1ccc(B(O)O)cc1.CCc1ccccc1B(O)O.
What is the InChIKey of (2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid?
The InChIKey is NFXJOVBHAZKTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO2.C8H11BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2-7-5-3-4-6-8(7)9(10)11/h4-7,11-12H,2-3H2,1H3;3-6,10-11H,2H2,1H3.
What are the key properties of (2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid?
(2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid has a molecular weight of 314.00 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid is sourced from PubChem (CID 159769329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).