(2-cyclohexyl-3-propylphenyl)boronic acid

C15H23BO2 — CID 54116276

IUPAC(2-cyclohexyl-3-propylphenyl)boronic acid
SMILESCCCc1cccc(B(O)O)c1C1CCCCC1
InChIInChI=1S/C15H23BO2/c1-2-7-12-10-6-11-14(16(17)18)15(12)13-8-4-3-5-9-13/h6,10-11,13,17-18H,2-5,7-9H2,1H3
InChIKeyNKOJPXDBBLNBOC-UHFFFAOYSA-N
MW246.16 g/mol
LogP2.37
Rot. Bonds4

About (2-cyclohexyl-3-propylphenyl)boronic acid

(2-cyclohexyl-3-propylphenyl)boronic acid (PubChem CID 54116276) has the molecular formula C15H23BO2 and a molecular weight of 246.16 g/mol. Its IUPAC name is (2-cyclohexyl-3-propylphenyl)boronic acid.

Molecular Properties

Compound Name(2-cyclohexyl-3-propylphenyl)boronic acid
PubChem CID54116276
Molecular FormulaC15H23BO2
Molecular Weight246.16 g/mol
Exact Mass246.18
IUPAC Name(2-cyclohexyl-3-propylphenyl)boronic acid
SMILESCCCc1cccc(B(O)O)c1C1CCCCC1
InChIInChI=1S/C15H23BO2/c1-2-7-12-10-6-11-14(16(17)18)15(12)13-8-4-3-5-9-13/h6,10-11,13,17-18H,2-5,7-9H2,1H3
InChIKeyNKOJPXDBBLNBOC-UHFFFAOYSA-N
XLogP2.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-3-propylphenyl)boronic acid?
The IUPAC name of (2-cyclohexyl-3-propylphenyl)boronic acid (CID 54116276) is (2-cyclohexyl-3-propylphenyl)boronic acid.
What is the SMILES notation for (2-cyclohexyl-3-propylphenyl)boronic acid?
The canonical SMILES for (2-cyclohexyl-3-propylphenyl)boronic acid is CCCc1cccc(B(O)O)c1C1CCCCC1.
What is the InChIKey of (2-cyclohexyl-3-propylphenyl)boronic acid?
The InChIKey is NKOJPXDBBLNBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO2/c1-2-7-12-10-6-11-14(16(17)18)15(12)13-8-4-3-5-9-13/h6,10-11,13,17-18H,2-5,7-9H2,1H3.
What are the key properties of (2-cyclohexyl-3-propylphenyl)boronic acid?
(2-cyclohexyl-3-propylphenyl)boronic acid has a molecular weight of 246.16 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-3-propylphenyl)boronic acid is sourced from PubChem (CID 54116276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).