dodecane-1,2-diol;(4-fluorophenoxy)boronic acid

C18H32BFO5 — CID 175055882

IUPACdodecane-1,2-diol;(4-fluorophenoxy)boronic acid
SMILESCCCCCCCCCCC(O)CO.OB(O)Oc1ccc(F)cc1
InChIInChI=1S/C12H26O2.C6H6BFO3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13;8-5-1-3-6(4-2-5)11-7(9)10/h12-14H,2-11H2,1H3;1-4,9-10H
InChIKeyVNGPWWBNRSDSRL-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.04
Rot. Bonds12

About dodecane-1,2-diol;(4-fluorophenoxy)boronic acid

dodecane-1,2-diol;(4-fluorophenoxy)boronic acid (PubChem CID 175055882) has the molecular formula C18H32BFO5 and a molecular weight of 358.26 g/mol. Its IUPAC name is dodecane-1,2-diol;(4-fluorophenoxy)boronic acid.

Molecular Properties

Compound Namedodecane-1,2-diol;(4-fluorophenoxy)boronic acid
PubChem CID175055882
Molecular FormulaC18H32BFO5
Molecular Weight358.26 g/mol
Exact Mass358.23
IUPAC Namedodecane-1,2-diol;(4-fluorophenoxy)boronic acid
SMILESCCCCCCCCCCC(O)CO.OB(O)Oc1ccc(F)cc1
InChIInChI=1S/C12H26O2.C6H6BFO3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13;8-5-1-3-6(4-2-5)11-7(9)10/h12-14H,2-11H2,1H3;1-4,9-10H
InChIKeyVNGPWWBNRSDSRL-UHFFFAOYSA-N
XLogP3.04
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid
CID 172735609
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136
tricosane-1,2-diol
CID 42607324
decane-1,10-diol;nonane-1,2-diol
CID 174889231
CID 158891282
CID 158891282
(4-decoxyphenoxy)boronic acid
CID 54526800
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
ethanol;nonacosan-10-ol
CID 87536381

Frequently Asked Questions

What is the IUPAC name of dodecane-1,2-diol;(4-fluorophenoxy)boronic acid?
The IUPAC name of dodecane-1,2-diol;(4-fluorophenoxy)boronic acid (CID 175055882) is dodecane-1,2-diol;(4-fluorophenoxy)boronic acid.
What is the SMILES notation for dodecane-1,2-diol;(4-fluorophenoxy)boronic acid?
The canonical SMILES for dodecane-1,2-diol;(4-fluorophenoxy)boronic acid is CCCCCCCCCCC(O)CO.OB(O)Oc1ccc(F)cc1.
What is the InChIKey of dodecane-1,2-diol;(4-fluorophenoxy)boronic acid?
The InChIKey is VNGPWWBNRSDSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.C6H6BFO3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13;8-5-1-3-6(4-2-5)11-7(9)10/h12-14H,2-11H2,1H3;1-4,9-10H.
What are the key properties of dodecane-1,2-diol;(4-fluorophenoxy)boronic acid?
dodecane-1,2-diol;(4-fluorophenoxy)boronic acid has a molecular weight of 358.26 g/mol, XLogP of 3.04, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,2-diol;(4-fluorophenoxy)boronic acid is sourced from PubChem (CID 175055882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).