3-(3,4-dimethylphenyl)-2-methylpropanal

C12H16O — CID 64665590

IUPAC3-(3,4-dimethylphenyl)-2-methylpropanal
SMILESCc1ccc(CC(C)C=O)cc1C
InChIInChI=1S/C12H16O/c1-9(8-13)6-12-5-4-10(2)11(3)7-12/h4-5,7-9H,6H2,1-3H3
InChIKeyXLNHLEJOGXHNSO-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.68
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-2-methylpropanal

3-(3,4-dimethylphenyl)-2-methylpropanal (PubChem CID 64665590) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-methylpropanal.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-methylpropanal
PubChem CID64665590
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-(3,4-dimethylphenyl)-2-methylpropanal
SMILESCc1ccc(CC(C)C=O)cc1C
InChIInChI=1S/C12H16O/c1-9(8-13)6-12-5-4-10(2)11(3)7-12/h4-5,7-9H,6H2,1-3H3
InChIKeyXLNHLEJOGXHNSO-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.68
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-(3,4-dimethylphenyl)-2-methylpropanal?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-methylpropanal (CID 64665590) is 3-(3,4-dimethylphenyl)-2-methylpropanal.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-methylpropanal?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-methylpropanal is Cc1ccc(CC(C)C=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-methylpropanal?
The InChIKey is XLNHLEJOGXHNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9(8-13)6-12-5-4-10(2)11(3)7-12/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-2-methylpropanal?
3-(3,4-dimethylphenyl)-2-methylpropanal has a molecular weight of 176.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-methylpropanal is sourced from PubChem (CID 64665590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).