[2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid

C15H23BO3 — CID 64729414

IUPAC[2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid
SMILESCC1CC(C)CC(OCc2ccccc2B(O)O)C1
InChIInChI=1S/C15H23BO3/c1-11-7-12(2)9-14(8-11)19-10-13-5-3-4-6-15(13)16(17)18/h3-6,11-12,14,17-18H,7-10H2,1-2H3
InChIKeyDZZDJXCFKNDZHD-UHFFFAOYSA-N
MW262.16 g/mol
LogP1.71
Rot. Bonds4

About [2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid

[2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid (PubChem CID 64729414) has the molecular formula C15H23BO3 and a molecular weight of 262.16 g/mol. Its IUPAC name is [2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid
PubChem CID64729414
Molecular FormulaC15H23BO3
Molecular Weight262.16 g/mol
Exact Mass262.17
IUPAC Name[2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid
SMILESCC1CC(C)CC(OCc2ccccc2B(O)O)C1
InChIInChI=1S/C15H23BO3/c1-11-7-12(2)9-14(8-11)19-10-13-5-3-4-6-15(13)16(17)18/h3-6,11-12,14,17-18H,7-10H2,1-2H3
InChIKeyDZZDJXCFKNDZHD-UHFFFAOYSA-N
XLogP1.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 51.71
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-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 64728595
N-[[2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]methyl]propan-1-amine
CID 64728649
[3-[(3,5-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]methanamine
CID 107114159
3-[(3,5-dimethylcyclohexyl)oxymethyl]pyridin-2-amine
CID 64730438
3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
CID 64731427
4-bromo-2-[(3,5-dimethylcyclohexyl)oxymethyl]-1-methoxybenzene
CID 64730795
3-amino-4-[(3,5-dimethylcyclohexyl)oxymethyl]benzamide
CID 64731168
[2-(4-methylcyclohexyl)oxyphenyl]boronic acid
CID 64747344
[2-(3,5-dimethylcyclohexyl)oxy-3-methylphenyl]methanol
CID 112612421
4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
CID 81118075
2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid
CID 64730959
4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarboximidamide
CID 114483806

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid?
The IUPAC name of [2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid (CID 64729414) is [2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid?
The canonical SMILES for [2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid is CC1CC(C)CC(OCc2ccccc2B(O)O)C1.
What is the InChIKey of [2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid?
The InChIKey is DZZDJXCFKNDZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO3/c1-11-7-12(2)9-14(8-11)19-10-13-5-3-4-6-15(13)16(17)18/h3-6,11-12,14,17-18H,7-10H2,1-2H3.
What are the key properties of [2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid?
[2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid has a molecular weight of 262.16 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid is sourced from PubChem (CID 64729414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).