(5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide

C9H20BNO5 — CID 169424160

IUPAC(5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide
SMILESCCC(O)C(N)CCCCB(O)O.O=C=O
InChIInChI=1S/C8H20BNO3.CO2/c1-2-8(11)7(10)5-3-4-6-9(12)13;2-1-3/h7-8,11-13H,2-6,10H2,1H3;
InChIKeyBQHDERHNGFFZEL-UHFFFAOYSA-N
MW233.07 g/mol
LogP-0.86
Rot. Bonds7

About (5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide

(5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide (PubChem CID 169424160) has the molecular formula C9H20BNO5 and a molecular weight of 233.07 g/mol. Its IUPAC name is (5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide.

Molecular Properties

Compound Name(5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide
PubChem CID169424160
Molecular FormulaC9H20BNO5
Molecular Weight233.07 g/mol
Exact Mass233.14
IUPAC Name(5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide
SMILESCCC(O)C(N)CCCCB(O)O.O=C=O
InChIInChI=1S/C8H20BNO3.CO2/c1-2-8(11)7(10)5-3-4-6-9(12)13;2-1-3/h7-8,11-13H,2-6,10H2,1H3;
InChIKeyBQHDERHNGFFZEL-UHFFFAOYSA-N
XLogP-0.86
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.07
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide?
The IUPAC name of (5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide (CID 169424160) is (5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide.
What is the SMILES notation for (5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide?
The canonical SMILES for (5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide is CCC(O)C(N)CCCCB(O)O.O=C=O.
What is the InChIKey of (5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide?
The InChIKey is BQHDERHNGFFZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20BNO3.CO2/c1-2-8(11)7(10)5-3-4-6-9(12)13;2-1-3/h7-8,11-13H,2-6,10H2,1H3;.
What are the key properties of (5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide?
(5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide has a molecular weight of 233.07 g/mol, XLogP of -0.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide is sourced from PubChem (CID 169424160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).