benzaldehyde;ethane

C11H18O — CID 54495732

IUPACbenzaldehyde;ethane
SMILESCC.CC.O=Cc1ccccc1
InChIInChI=1S/C7H6O.2C2H6/c8-6-7-4-2-1-3-5-7;2*1-2/h1-6H;2*1-2H3
InChIKeyXYYJTUTUQAPVFS-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.55
Rot. Bonds1

About benzaldehyde;ethane

benzaldehyde;ethane (PubChem CID 54495732) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is benzaldehyde;ethane.

Molecular Properties

Compound Namebenzaldehyde;ethane
PubChem CID54495732
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Namebenzaldehyde;ethane
SMILESCC.CC.O=Cc1ccccc1
InChIInChI=1S/C7H6O.2C2H6/c8-6-7-4-2-1-3-5-7;2*1-2/h1-6H;2*1-2H3
InChIKeyXYYJTUTUQAPVFS-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze benzaldehyde;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzaldehyde;ethane;methanol
CID 143448374
benzaldehyde;ethane;propane
CID 91184446
benzaldehyde;methanethiol
CID 142053607
benzaldehyde;hydrate
CID 86741597
benzaldehyde;ethene
CID 22005957
benzaldehyde;formamide
CID 87258384
benzaldehyde;ethane;ethylbenzene
CID 161150062
benzene;terephthalaldehyde
CID 163498156
benzaldehyde;carbonic acid;hydrate
CID 173060917
benzaldehyde;naphthalene;hydroiodide
CID 174808118
sodium;benzaldehyde;formaldehyde;hydride
CID 173317417
benzaldehyde;oxophosphane;1,3,5-trimethylbenzene
CID 174455120

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;ethane?
The IUPAC name of benzaldehyde;ethane (CID 54495732) is benzaldehyde;ethane.
What is the SMILES notation for benzaldehyde;ethane?
The canonical SMILES for benzaldehyde;ethane is CC.CC.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;ethane?
The InChIKey is XYYJTUTUQAPVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.2C2H6/c8-6-7-4-2-1-3-5-7;2*1-2/h1-6H;2*1-2H3.
What are the key properties of benzaldehyde;ethane?
benzaldehyde;ethane has a molecular weight of 166.26 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;ethane is sourced from PubChem (CID 54495732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).