acetaldehyde;ethane;phenylboronic acid

C10H17BO3 — CID 90955598

IUPACacetaldehyde;ethane;phenylboronic acid
SMILESCC.CC=O.OB(O)c1ccccc1
InChIInChI=1S/C6H7BO2.C2H4O.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2-3;1-2/h1-5,8-9H;2H,1H3;1-2H3
InChIKeyOMDLOXIHMKWLPH-UHFFFAOYSA-N
MW196.05 g/mol
LogP0.60
Rot. Bonds1

About acetaldehyde;ethane;phenylboronic acid

acetaldehyde;ethane;phenylboronic acid (PubChem CID 90955598) has the molecular formula C10H17BO3 and a molecular weight of 196.05 g/mol. Its IUPAC name is acetaldehyde;ethane;phenylboronic acid.

Molecular Properties

Compound Nameacetaldehyde;ethane;phenylboronic acid
PubChem CID90955598
Molecular FormulaC10H17BO3
Molecular Weight196.05 g/mol
Exact Mass196.13
IUPAC Nameacetaldehyde;ethane;phenylboronic acid
SMILESCC.CC=O.OB(O)c1ccccc1
InChIInChI=1S/C6H7BO2.C2H4O.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2-3;1-2/h1-5,8-9H;2H,1H3;1-2H3
InChIKeyOMDLOXIHMKWLPH-UHFFFAOYSA-N
XLogP0.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;phenylboronic acid?
The IUPAC name of acetaldehyde;ethane;phenylboronic acid (CID 90955598) is acetaldehyde;ethane;phenylboronic acid.
What is the SMILES notation for acetaldehyde;ethane;phenylboronic acid?
The canonical SMILES for acetaldehyde;ethane;phenylboronic acid is CC.CC=O.OB(O)c1ccccc1.
What is the InChIKey of acetaldehyde;ethane;phenylboronic acid?
The InChIKey is OMDLOXIHMKWLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO2.C2H4O.C2H6/c8-7(9)6-4-2-1-3-5-6;1-2-3;1-2/h1-5,8-9H;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;ethane;phenylboronic acid?
acetaldehyde;ethane;phenylboronic acid has a molecular weight of 196.05 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;phenylboronic acid is sourced from PubChem (CID 90955598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).