[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid

C15H23BO3 — CID 64735720

IUPAC[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid
SMILESCc1ccc(OC2CC(C)CC(C)C2)c(B(O)O)c1
InChIInChI=1S/C15H23BO3/c1-10-4-5-15(14(9-10)16(17)18)19-13-7-11(2)6-12(3)8-13/h4-5,9,11-13,17-18H,6-8H2,1-3H3
InChIKeyJPAPVOITSZVDHJ-UHFFFAOYSA-N
MW262.16 g/mol
LogP1.88
Rot. Bonds3

About [2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid

[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid (PubChem CID 64735720) has the molecular formula C15H23BO3 and a molecular weight of 262.16 g/mol. Its IUPAC name is [2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid
PubChem CID64735720
Molecular FormulaC15H23BO3
Molecular Weight262.16 g/mol
Exact Mass262.17
IUPAC Name[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid
SMILESCc1ccc(OC2CC(C)CC(C)C2)c(B(O)O)c1
InChIInChI=1S/C15H23BO3/c1-10-4-5-15(14(9-10)16(17)18)19-13-7-11(2)6-12(3)8-13/h4-5,9,11-13,17-18H,6-8H2,1-3H3
InChIKeyJPAPVOITSZVDHJ-UHFFFAOYSA-N
XLogP1.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-cyclopentyloxy-5-methylphenyl)boronic acid
CID 43145346
2-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxy-4-methylbenzene
CID 64735526
3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol
CID 64731120
(2-methoxy-5-methylphenyl)boronic acid
CID 2773485
[5-methoxy-2-(3-methylcyclohexyl)oxyphenyl]boronic acid
CID 104706054
N-[[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]methyl]cyclopropanamine
CID 64736289
3-(2-chloro-4-methylphenoxy)cyclobutan-1-ol
CID 66343960
[2-(cyclopropylmethoxy)-5-methylphenyl]boronic acid
CID 43560577
2-(3,5-dimethylcyclohexyl)oxy-4-fluoro-1-methylbenzene
CID 102990439
[3-(3,5-dimethylcyclohexyl)oxy-4-methoxyphenyl]methanol
CID 64734954
[5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]methanol
CID 64735922
[4-(3,5-dimethylcyclohexyl)oxy-3-fluorophenyl]methanol
CID 107690791

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid?
The IUPAC name of [2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid (CID 64735720) is [2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid.
What is the SMILES notation for [2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid?
The canonical SMILES for [2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid is Cc1ccc(OC2CC(C)CC(C)C2)c(B(O)O)c1.
What is the InChIKey of [2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid?
The InChIKey is JPAPVOITSZVDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO3/c1-10-4-5-15(14(9-10)16(17)18)19-13-7-11(2)6-12(3)8-13/h4-5,9,11-13,17-18H,6-8H2,1-3H3.
What are the key properties of [2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid?
[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid has a molecular weight of 262.16 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]boronic acid is sourced from PubChem (CID 64735720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).