[4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid

C15H23BO3 — CID 64745967

IUPAC[4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid
SMILESCC1CCC(OCc2ccc(B(O)O)cc2)CC1C
InChIInChI=1S/C15H23BO3/c1-11-3-8-15(9-12(11)2)19-10-13-4-6-14(7-5-13)16(17)18/h4-7,11-12,15,17-18H,3,8-10H2,1-2H3
InChIKeyZYBODTLUNZSLAW-UHFFFAOYSA-N
MW262.16 g/mol
LogP1.71
Rot. Bonds4

About [4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid

[4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid (PubChem CID 64745967) has the molecular formula C15H23BO3 and a molecular weight of 262.16 g/mol. Its IUPAC name is [4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid
PubChem CID64745967
Molecular FormulaC15H23BO3
Molecular Weight262.16 g/mol
Exact Mass262.17
IUPAC Name[4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid
SMILESCC1CCC(OCc2ccc(B(O)O)cc2)CC1C
InChIInChI=1S/C15H23BO3/c1-11-3-8-15(9-12(11)2)19-10-13-4-6-14(7-5-13)16(17)18/h4-7,11-12,15,17-18H,3,8-10H2,1-2H3
InChIKeyZYBODTLUNZSLAW-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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Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid?
The IUPAC name of [4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid (CID 64745967) is [4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid?
The canonical SMILES for [4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid is CC1CCC(OCc2ccc(B(O)O)cc2)CC1C.
What is the InChIKey of [4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid?
The InChIKey is ZYBODTLUNZSLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO3/c1-11-3-8-15(9-12(11)2)19-10-13-4-6-14(7-5-13)16(17)18/h4-7,11-12,15,17-18H,3,8-10H2,1-2H3.
What are the key properties of [4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid?
[4-[(3,4-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 [4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]boronic acid is sourced from PubChem (CID 64745967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).