3-methylbenzaldehyde

C8H8O — CID 12105

IUPAC3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1
InChIInChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
InChIKeyOVWYEQOVUDKZNU-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.81
Rot. Bonds1

About 3-methylbenzaldehyde

3-methylbenzaldehyde (PubChem CID 12105) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is 3-methylbenzaldehyde.

Molecular Properties

Compound Name3-methylbenzaldehyde
PubChem CID12105
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Name3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1
InChIInChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
InChIKeyOVWYEQOVUDKZNU-UHFFFAOYSA-N
XLogP1.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.81
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-methylbenzaldehyde?
The IUPAC name of 3-methylbenzaldehyde (CID 12105) is 3-methylbenzaldehyde.
What is the SMILES notation for 3-methylbenzaldehyde?
The canonical SMILES for 3-methylbenzaldehyde is Cc1cccc(C=O)c1.
What is the InChIKey of 3-methylbenzaldehyde?
The InChIKey is OVWYEQOVUDKZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3.
What are the key properties of 3-methylbenzaldehyde?
3-methylbenzaldehyde has a molecular weight of 120.15 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzaldehyde is sourced from PubChem (CID 12105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).