[3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid

C14H21BO3 — CID 64747745

IUPAC[3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OC1CCC(C)CC1
InChIInChI=1S/C14H21BO3/c1-10-3-6-13(7-4-10)18-14-8-5-12(15(16)17)9-11(14)2/h5,8-10,13,16-17H,3-4,6-7H2,1-2H3
InChIKeyNLPIWMOTUNLTDK-UHFFFAOYSA-N
MW248.13 g/mol
LogP1.63
Rot. Bonds3

About [3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid

[3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid (PubChem CID 64747745) has the molecular formula C14H21BO3 and a molecular weight of 248.13 g/mol. Its IUPAC name is [3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid
PubChem CID64747745
Molecular FormulaC14H21BO3
Molecular Weight248.13 g/mol
Exact Mass248.16
IUPAC Name[3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OC1CCC(C)CC1
InChIInChI=1S/C14H21BO3/c1-10-3-6-13(7-4-10)18-14-8-5-12(15(16)17)9-11(14)2/h5,8-10,13,16-17H,3-4,6-7H2,1-2H3
InChIKeyNLPIWMOTUNLTDK-UHFFFAOYSA-N
XLogP1.63
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 51.63
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 [3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid?
The IUPAC name of [3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid (CID 64747745) is [3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid.
What is the SMILES notation for [3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid?
The canonical SMILES for [3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid is Cc1cc(B(O)O)ccc1OC1CCC(C)CC1.
What is the InChIKey of [3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid?
The InChIKey is NLPIWMOTUNLTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO3/c1-10-3-6-13(7-4-10)18-14-8-5-12(15(16)17)9-11(14)2/h5,8-10,13,16-17H,3-4,6-7H2,1-2H3.
What are the key properties of [3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid?
[3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid has a molecular weight of 248.13 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylcyclohexyl)oxyphenyl]boronic acid is sourced from PubChem (CID 64747745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).