3,4-dimethylbenzaldehyde

C9H10O — CID 22278

IUPAC3,4-dimethylbenzaldehyde
SMILESCc1ccc(C=O)cc1C
InChIInChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3
InChIKeyPOQJHLBMLVTHAU-UHFFFAOYSA-N
MW134.18 g/mol
LogP2.12
Rot. Bonds1

About 3,4-dimethylbenzaldehyde

3,4-dimethylbenzaldehyde (PubChem CID 22278) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is 3,4-dimethylbenzaldehyde.

Molecular Properties

Compound Name3,4-dimethylbenzaldehyde
PubChem CID22278
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name3,4-dimethylbenzaldehyde
SMILESCc1ccc(C=O)cc1C
InChIInChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3
InChIKeyPOQJHLBMLVTHAU-UHFFFAOYSA-N
XLogP2.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 52.12
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 3,4-dimethylbenzaldehyde?
The IUPAC name of 3,4-dimethylbenzaldehyde (CID 22278) is 3,4-dimethylbenzaldehyde.
What is the SMILES notation for 3,4-dimethylbenzaldehyde?
The canonical SMILES for 3,4-dimethylbenzaldehyde is Cc1ccc(C=O)cc1C.
What is the InChIKey of 3,4-dimethylbenzaldehyde?
The InChIKey is POQJHLBMLVTHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3.
What are the key properties of 3,4-dimethylbenzaldehyde?
3,4-dimethylbenzaldehyde has a molecular weight of 134.18 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbenzaldehyde is sourced from PubChem (CID 22278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).