(4-propylphenyl)boronic acid

C9H13BO2 — CID 4100861

IUPAC(4-propylphenyl)boronic acid
SMILESCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3
InChIKeyWLCGYIWOKVWFLB-UHFFFAOYSA-N
MW164.01 g/mol
LogP0.32
Rot. Bonds3

About (4-propylphenyl)boronic acid

(4-propylphenyl)boronic acid (PubChem CID 4100861) has the molecular formula C9H13BO2 and a molecular weight of 164.01 g/mol. Its IUPAC name is (4-propylphenyl)boronic acid.

Molecular Properties

Compound Name(4-propylphenyl)boronic acid
PubChem CID4100861
Molecular FormulaC9H13BO2
Molecular Weight164.01 g/mol
Exact Mass164.10
IUPAC Name(4-propylphenyl)boronic acid
SMILESCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3
InChIKeyWLCGYIWOKVWFLB-UHFFFAOYSA-N
XLogP0.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.01
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
P-Xylene
CID 7809
Cumene
CID 7406
Butylbenzene
CID 7705
1-Ethenyl-4-methylbenzene
CID 12161
Pentylbenzene
CID 10864
Propylbenzene
CID 7668
1,4-Diethylbenzene
CID 7734

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl)boronic acid?
The IUPAC name of (4-propylphenyl)boronic acid (CID 4100861) is (4-propylphenyl)boronic acid.
What is the SMILES notation for (4-propylphenyl)boronic acid?
The canonical SMILES for (4-propylphenyl)boronic acid is CCCc1ccc(B(O)O)cc1.
What is the InChIKey of (4-propylphenyl)boronic acid?
The InChIKey is WLCGYIWOKVWFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3.
What are the key properties of (4-propylphenyl)boronic acid?
(4-propylphenyl)boronic acid has a molecular weight of 164.01 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl)boronic acid is sourced from PubChem (CID 4100861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).