[2,6-bis(hex-5-enoxy)phenyl]boronic acid

C18H27BO4 — CID 10860096

IUPAC[2,6-bis(hex-5-enoxy)phenyl]boronic acid
SMILESC=CCCCCOc1cccc(OCCCCC=C)c1B(O)O
InChIInChI=1S/C18H27BO4/c1-3-5-7-9-14-22-16-12-11-13-17(18(16)19(20)21)23-15-10-8-6-4-2/h3-4,11-13,20-21H,1-2,5-10,14-15H2
InChIKeyBCTPDYHRNVHTQW-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.84
Rot. Bonds13

About [2,6-bis(hex-5-enoxy)phenyl]boronic acid

[2,6-bis(hex-5-enoxy)phenyl]boronic acid (PubChem CID 10860096) has the molecular formula C18H27BO4 and a molecular weight of 318.22 g/mol. Its IUPAC name is [2,6-bis(hex-5-enoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2,6-bis(hex-5-enoxy)phenyl]boronic acid
PubChem CID10860096
Molecular FormulaC18H27BO4
Molecular Weight318.22 g/mol
Exact Mass318.20
IUPAC Name[2,6-bis(hex-5-enoxy)phenyl]boronic acid
SMILESC=CCCCCOc1cccc(OCCCCC=C)c1B(O)O
InChIInChI=1S/C18H27BO4/c1-3-5-7-9-14-22-16-12-11-13-17(18(16)19(20)21)23-15-10-8-6-4-2/h3-4,11-13,20-21H,1-2,5-10,14-15H2
InChIKeyBCTPDYHRNVHTQW-UHFFFAOYSA-N
XLogP2.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.84
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1,3-bis(hex-5-enoxy)benzene
CID 10882709
1,3-bis(dec-9-enoxy)-2-phenylbenzene
CID 134837533
(2-hept-6-enoxyphenyl)methanol
CID 107007457
(4-non-8-enoxyphenyl)boronic acid
CID 142423597
2-dec-9-enoxybenzoate
CID 22354189
1-ethyl-2-hept-6-enoxybenzene
CID 107010566
2-bromo-4-fluoro-1-hex-5-enoxybenzene
CID 121012667
(2-chloro-6-pent-4-enoxyphenyl)methanol
CID 114320409
2-bromo-1,3-bis(but-3-enoxy)benzene
CID 11077332
6-(3-non-8-enoxy-2-phenylphenoxy)hexylphosphonic acid
CID 139934501
10-(3-dec-9-enoxy-2-phenylphenoxy)decylphosphonic acid
CID 139934497
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(hex-5-enoxy)phenyl]boronic acid?
The IUPAC name of [2,6-bis(hex-5-enoxy)phenyl]boronic acid (CID 10860096) is [2,6-bis(hex-5-enoxy)phenyl]boronic acid.
What is the SMILES notation for [2,6-bis(hex-5-enoxy)phenyl]boronic acid?
The canonical SMILES for [2,6-bis(hex-5-enoxy)phenyl]boronic acid is C=CCCCCOc1cccc(OCCCCC=C)c1B(O)O.
What is the InChIKey of [2,6-bis(hex-5-enoxy)phenyl]boronic acid?
The InChIKey is BCTPDYHRNVHTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO4/c1-3-5-7-9-14-22-16-12-11-13-17(18(16)19(20)21)23-15-10-8-6-4-2/h3-4,11-13,20-21H,1-2,5-10,14-15H2.
What are the key properties of [2,6-bis(hex-5-enoxy)phenyl]boronic acid?
[2,6-bis(hex-5-enoxy)phenyl]boronic acid has a molecular weight of 318.22 g/mol, XLogP of 2.84, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(hex-5-enoxy)phenyl]boronic acid is sourced from PubChem (CID 10860096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).