[3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid

C15H23BO4 — CID 62382655

IUPAC[3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1COCC1CCCCC1
InChIInChI=1S/C15H23BO4/c1-19-15-8-7-14(16(17)18)9-13(15)11-20-10-12-5-3-2-4-6-12/h7-9,12,17-18H,2-6,10-11H2,1H3
InChIKeyQKUSFGHSVPYQQR-UHFFFAOYSA-N
MW278.16 g/mol
LogP1.47
Rot. Bonds6

About [3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid

[3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid (PubChem CID 62382655) has the molecular formula C15H23BO4 and a molecular weight of 278.16 g/mol. Its IUPAC name is [3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid
PubChem CID62382655
Molecular FormulaC15H23BO4
Molecular Weight278.16 g/mol
Exact Mass278.17
IUPAC Name[3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1COCC1CCCCC1
InChIInChI=1S/C15H23BO4/c1-19-15-8-7-14(16(17)18)9-13(15)11-20-10-12-5-3-2-4-6-12/h7-9,12,17-18H,2-6,10-11H2,1H3
InChIKeyQKUSFGHSVPYQQR-UHFFFAOYSA-N
XLogP1.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(cyclopropylmethoxymethyl)-4-methoxyphenyl]methanol
CID 62017661
3-[3-(cyclopentylmethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 66323088
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]boronic acid
CID 115561279
4-[(2-methoxy-5-methylphenyl)methoxymethyl]piperidine
CID 55060565
[3-(butan-2-yloxymethyl)-4-methoxyphenyl]boronic acid
CID 54969280
4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
CID 62387265
3-[(5-bromo-2-methoxyphenyl)methoxymethyl]piperidine
CID 62341089
[4-methoxy-2-(oxan-4-ylmethoxymethyl)phenyl]boronic acid
CID 65327500
[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]boronic acid
CID 62383023
[3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid
CID 114248720
[3-(2-cyclobutylethoxymethyl)-4-methoxyphenyl]methanol
CID 106204024
[5-(cyclopentylmethoxymethyl)-2-fluorophenyl]boronic acid
CID 66324024

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid?
The IUPAC name of [3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid (CID 62382655) is [3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid?
The canonical SMILES for [3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)cc1COCC1CCCCC1.
What is the InChIKey of [3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid?
The InChIKey is QKUSFGHSVPYQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO4/c1-19-15-8-7-14(16(17)18)9-13(15)11-20-10-12-5-3-2-4-6-12/h7-9,12,17-18H,2-6,10-11H2,1H3.
What are the key properties of [3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid?
[3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid has a molecular weight of 278.16 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylmethoxymethyl)-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 62382655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).