1-boronoheptan-2-ylboronic acid

C7H18B2O4 — CID 174998991

IUPAC1-boronoheptan-2-ylboronic acid
SMILESCCCCCC(CB(O)O)B(O)O
InChIInChI=1S/C7H18B2O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7,10-13H,2-6H2,1H3
InChIKeyNUWHDXGGVSIVGN-UHFFFAOYSA-N
MW187.84 g/mol
LogP-0.12
Rot. Bonds7

About 1-boronoheptan-2-ylboronic acid

1-boronoheptan-2-ylboronic acid (PubChem CID 174998991) has the molecular formula C7H18B2O4 and a molecular weight of 187.84 g/mol. Its IUPAC name is 1-boronoheptan-2-ylboronic acid.

Molecular Properties

Compound Name1-boronoheptan-2-ylboronic acid
PubChem CID174998991
Molecular FormulaC7H18B2O4
Molecular Weight187.84 g/mol
Exact Mass188.14
IUPAC Name1-boronoheptan-2-ylboronic acid
SMILESCCCCCC(CB(O)O)B(O)O
InChIInChI=1S/C7H18B2O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7,10-13H,2-6H2,1H3
InChIKeyNUWHDXGGVSIVGN-UHFFFAOYSA-N
XLogP-0.12
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.84
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
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

1-boronooctylboronic acid
CID 162767172
1-bromohexylboronic acid
CID 150147183
oct-1-en-4-ylboronic acid
CID 87441158
tetradecylboronic acid
CID 3528229
octadecylboronic acid
CID 521161
12-hydroxytetradecan-3-ylboronic acid
CID 89343355
2-boronodecanoic acid
CID 151032724
decane-1,10-diol;nonane-1,2-diol
CID 174889231
(2R)-nonadecane-1,2-diol
CID 124511707
triacontane-1,2-diol
CID 19770548
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425

Frequently Asked Questions

What is the IUPAC name of 1-boronoheptan-2-ylboronic acid?
The IUPAC name of 1-boronoheptan-2-ylboronic acid (CID 174998991) is 1-boronoheptan-2-ylboronic acid.
What is the SMILES notation for 1-boronoheptan-2-ylboronic acid?
The canonical SMILES for 1-boronoheptan-2-ylboronic acid is CCCCCC(CB(O)O)B(O)O.
What is the InChIKey of 1-boronoheptan-2-ylboronic acid?
The InChIKey is NUWHDXGGVSIVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18B2O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7,10-13H,2-6H2,1H3.
What are the key properties of 1-boronoheptan-2-ylboronic acid?
1-boronoheptan-2-ylboronic acid has a molecular weight of 187.84 g/mol, XLogP of -0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-boronoheptan-2-ylboronic acid is sourced from PubChem (CID 174998991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).