4-methylbenzaldehyde

C8H8O — CID 7725

IUPAC4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1
InChIInChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
InChIKeyFXLOVSHXALFLKQ-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.81
Rot. Bonds1

About 4-methylbenzaldehyde

4-methylbenzaldehyde (PubChem CID 7725) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is 4-methylbenzaldehyde.

Molecular Properties

Compound Name4-methylbenzaldehyde
PubChem CID7725
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Name4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1
InChIInChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
InChIKeyFXLOVSHXALFLKQ-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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Related Compounds

Cinnamaldehyde
CID 637511
Benzaldehyde
CID 240
Acetophenone
CID 7410
Phthalaldehyde
CID 4807
Phenylacetaldehyde
CID 998
Cyclamen aldehyde
CID 517827
alpha-Hexylcinnamaldehyde
CID 1550884
1-Phenyl-1-propanone
CID 7148
2-Benzylideneheptanal
CID 1712058
Benzenepropanal
CID 7707
2-Methylbenzaldehyde
CID 10722
1-Phenyl-1,2-propanedione
CID 11363

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzaldehyde?
The IUPAC name of 4-methylbenzaldehyde (CID 7725) is 4-methylbenzaldehyde.
What is the SMILES notation for 4-methylbenzaldehyde?
The canonical SMILES for 4-methylbenzaldehyde is Cc1ccc(C=O)cc1.
What is the InChIKey of 4-methylbenzaldehyde?
The InChIKey is FXLOVSHXALFLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3.
What are the key properties of 4-methylbenzaldehyde?
4-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 4-methylbenzaldehyde is sourced from PubChem (CID 7725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).