3-(2,4-dimethylphenyl)propanal

C11H14O — CID 15271917

IUPAC3-(2,4-dimethylphenyl)propanal
SMILESCc1ccc(CCC=O)c(C)c1
InChIInChI=1S/C11H14O/c1-9-5-6-11(4-3-7-12)10(2)8-9/h5-8H,3-4H2,1-2H3
InChIKeyRQYHMTCEAIWOPC-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.43
Rot. Bonds3

About 3-(2,4-dimethylphenyl)propanal

3-(2,4-dimethylphenyl)propanal (PubChem CID 15271917) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)propanal.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)propanal
PubChem CID15271917
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name3-(2,4-dimethylphenyl)propanal
SMILESCc1ccc(CCC=O)c(C)c1
InChIInChI=1S/C11H14O/c1-9-5-6-11(4-3-7-12)10(2)8-9/h5-8H,3-4H2,1-2H3
InChIKeyRQYHMTCEAIWOPC-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.43
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-(2,4-dimethylphenyl)propanal?
The IUPAC name of 3-(2,4-dimethylphenyl)propanal (CID 15271917) is 3-(2,4-dimethylphenyl)propanal.
What is the SMILES notation for 3-(2,4-dimethylphenyl)propanal?
The canonical SMILES for 3-(2,4-dimethylphenyl)propanal is Cc1ccc(CCC=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)propanal?
The InChIKey is RQYHMTCEAIWOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-9-5-6-11(4-3-7-12)10(2)8-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)propanal?
3-(2,4-dimethylphenyl)propanal has a molecular weight of 162.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)propanal is sourced from PubChem (CID 15271917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).