[5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid

C18H25BO3 — CID 22345460

IUPAC[5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid
SMILESCOc1cc(C)c(B(O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25BO3/c1-11-3-17(22-2)15(7-16(11)19(20)21)18-8-12-4-13(9-18)6-14(5-12)10-18/h3,7,12-14,20-21H,4-6,8-10H2,1-2H3
InChIKeyXGWAKVJEUIAVDA-UHFFFAOYSA-N
MW300.21 g/mol
LogP2.15
Rot. Bonds3

About [5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid

[5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid (PubChem CID 22345460) has the molecular formula C18H25BO3 and a molecular weight of 300.21 g/mol. Its IUPAC name is [5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid
PubChem CID22345460
Molecular FormulaC18H25BO3
Molecular Weight300.21 g/mol
Exact Mass300.19
IUPAC Name[5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid
SMILESCOc1cc(C)c(B(O)O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25BO3/c1-11-3-17(22-2)15(7-16(11)19(20)21)18-8-12-4-13(9-18)6-14(5-12)10-18/h3,7,12-14,20-21H,4-6,8-10H2,1-2H3
InChIKeyXGWAKVJEUIAVDA-UHFFFAOYSA-N
XLogP2.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid?
The IUPAC name of [5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid (CID 22345460) is [5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid.
What is the SMILES notation for [5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid?
The canonical SMILES for [5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid is COc1cc(C)c(B(O)O)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid?
The InChIKey is XGWAKVJEUIAVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO3/c1-11-3-17(22-2)15(7-16(11)19(20)21)18-8-12-4-13(9-18)6-14(5-12)10-18/h3,7,12-14,20-21H,4-6,8-10H2,1-2H3.
What are the key properties of [5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid?
[5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid has a molecular weight of 300.21 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantyl)-4-methoxy-2-methylphenyl]boronic acid is sourced from PubChem (CID 22345460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).