(6-dodecoxy-3-pyridinyl)boronic acid

C17H30BNO3 — CID 22412821

IUPAC(6-dodecoxy-3-pyridinyl)boronic acid
SMILESCCCCCCCCCCCCOc1ccc(B(O)O)cn1
InChIInChI=1S/C17H30BNO3/c1-2-3-4-5-6-7-8-9-10-11-14-22-17-13-12-16(15-19-17)18(20)21/h12-13,15,20-21H,2-11,14H2,1H3
InChIKeyNDHBFHJOJKBHNO-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.06
Rot. Bonds13

About (6-dodecoxy-3-pyridinyl)boronic acid

(6-dodecoxy-3-pyridinyl)boronic acid (PubChem CID 22412821) has the molecular formula C17H30BNO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is (6-dodecoxy-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(6-dodecoxy-3-pyridinyl)boronic acid
PubChem CID22412821
Molecular FormulaC17H30BNO3
Molecular Weight307.24 g/mol
Exact Mass307.23
IUPAC Name(6-dodecoxy-3-pyridinyl)boronic acid
SMILESCCCCCCCCCCCCOc1ccc(B(O)O)cn1
InChIInChI=1S/C17H30BNO3/c1-2-3-4-5-6-7-8-9-10-11-14-22-17-13-12-16(15-19-17)18(20)21/h12-13,15,20-21H,2-11,14H2,1H3
InChIKeyNDHBFHJOJKBHNO-UHFFFAOYSA-N
XLogP3.06
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of (6-dodecoxy-3-pyridinyl)boronic acid?
The IUPAC name of (6-dodecoxy-3-pyridinyl)boronic acid (CID 22412821) is (6-dodecoxy-3-pyridinyl)boronic acid.
What is the SMILES notation for (6-dodecoxy-3-pyridinyl)boronic acid?
The canonical SMILES for (6-dodecoxy-3-pyridinyl)boronic acid is CCCCCCCCCCCCOc1ccc(B(O)O)cn1.
What is the InChIKey of (6-dodecoxy-3-pyridinyl)boronic acid?
The InChIKey is NDHBFHJOJKBHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BNO3/c1-2-3-4-5-6-7-8-9-10-11-14-22-17-13-12-16(15-19-17)18(20)21/h12-13,15,20-21H,2-11,14H2,1H3.
What are the key properties of (6-dodecoxy-3-pyridinyl)boronic acid?
(6-dodecoxy-3-pyridinyl)boronic acid has a molecular weight of 307.24 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-dodecoxy-3-pyridinyl)boronic acid is sourced from PubChem (CID 22412821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).