[3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid

C16H25BO4 — CID 114248720

IUPAC[3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid
SMILESOB(O)c1cccc(OCCOCC2CCCCCC2)c1
InChIInChI=1S/C16H25BO4/c18-17(19)15-8-5-9-16(12-15)21-11-10-20-13-14-6-3-1-2-4-7-14/h5,8-9,12,14,18-19H,1-4,6-7,10-11,13H2
InChIKeyZRZSHLUBDLQGFI-UHFFFAOYSA-N
MW292.18 g/mol
LogP1.73
Rot. Bonds7

About [3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid

[3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid (PubChem CID 114248720) has the molecular formula C16H25BO4 and a molecular weight of 292.18 g/mol. Its IUPAC name is [3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid
PubChem CID114248720
Molecular FormulaC16H25BO4
Molecular Weight292.18 g/mol
Exact Mass292.18
IUPAC Name[3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid
SMILESOB(O)c1cccc(OCCOCC2CCCCCC2)c1
InChIInChI=1S/C16H25BO4/c18-17(19)15-8-5-9-16(12-15)21-11-10-20-13-14-6-3-1-2-4-7-14/h5,8-9,12,14,18-19H,1-4,6-7,10-11,13H2
InChIKeyZRZSHLUBDLQGFI-UHFFFAOYSA-N
XLogP1.73
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]boronic acid
CID 62383023
[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid
CID 54970934
[3-(2-cyclopentyloxyethoxy)phenyl]boronic acid
CID 54971026
1-bromo-3-[2-(cyclopentylmethoxy)ethoxy]benzene
CID 66321596
3-[2-(cyclohexylmethoxy)ethoxy]benzonitrile
CID 62381700
3-[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 62383394
[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid
CID 54970593
3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
CID 43532308
[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid
CID 54971054
[3-[2-(2-propylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 83044828
(3-propoxyphenoxy)methylcyclooctane
CID 69097441
4-[2-(cyclohexylmethoxy)ethoxy]benzohydrazide
CID 63570015

Frequently Asked Questions

What is the IUPAC name of [3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid?
The IUPAC name of [3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid (CID 114248720) is [3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid is OB(O)c1cccc(OCCOCC2CCCCCC2)c1.
What is the InChIKey of [3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid?
The InChIKey is ZRZSHLUBDLQGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO4/c18-17(19)15-8-5-9-16(12-15)21-11-10-20-13-14-6-3-1-2-4-7-14/h5,8-9,12,14,18-19H,1-4,6-7,10-11,13H2.
What are the key properties of [3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid?
[3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid has a molecular weight of 292.18 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 114248720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).