acetaldehyde;toluene

C9H12O — CID 22595570

IUPACacetaldehyde;toluene
SMILESCC=O.Cc1ccccc1
InChIInChI=1S/C7H8.C2H4O/c1-7-5-3-2-4-6-7;1-2-3/h2-6H,1H3;2H,1H3
InChIKeyIBRFADOGWACKHH-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.20
Rot. Bonds

About acetaldehyde;toluene

acetaldehyde;toluene (PubChem CID 22595570) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is acetaldehyde;toluene.

Molecular Properties

Compound Nameacetaldehyde;toluene
PubChem CID22595570
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Nameacetaldehyde;toluene
SMILESCC=O.Cc1ccccc1
InChIInChI=1S/C7H8.C2H4O/c1-7-5-3-2-4-6-7;1-2-3/h2-6H,1H3;2H,1H3
InChIKeyIBRFADOGWACKHH-UHFFFAOYSA-N
XLogP2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;toluene?
The IUPAC name of acetaldehyde;toluene (CID 22595570) is acetaldehyde;toluene.
What is the SMILES notation for acetaldehyde;toluene?
The canonical SMILES for acetaldehyde;toluene is CC=O.Cc1ccccc1.
What is the InChIKey of acetaldehyde;toluene?
The InChIKey is IBRFADOGWACKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C2H4O/c1-7-5-3-2-4-6-7;1-2-3/h2-6H,1H3;2H,1H3.
What are the key properties of acetaldehyde;toluene?
acetaldehyde;toluene has a molecular weight of 136.19 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;toluene is sourced from PubChem (CID 22595570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).