3-(2,4,6-trimethylphenyl)propanal

C12H16O — CID 62604572

IUPAC3-(2,4,6-trimethylphenyl)propanal
SMILESCc1cc(C)c(CCC=O)c(C)c1
InChIInChI=1S/C12H16O/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h6-8H,4-5H2,1-3H3
InChIKeyZKIPEUIKAACMKE-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.74
Rot. Bonds3

About 3-(2,4,6-trimethylphenyl)propanal

3-(2,4,6-trimethylphenyl)propanal (PubChem CID 62604572) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)propanal.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)propanal
PubChem CID62604572
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-(2,4,6-trimethylphenyl)propanal
SMILESCc1cc(C)c(CCC=O)c(C)c1
InChIInChI=1S/C12H16O/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h6-8H,4-5H2,1-3H3
InChIKeyZKIPEUIKAACMKE-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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-(2,4,6-trimethylphenyl)propanal?
The IUPAC name of 3-(2,4,6-trimethylphenyl)propanal (CID 62604572) is 3-(2,4,6-trimethylphenyl)propanal.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)propanal?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)propanal is Cc1cc(C)c(CCC=O)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)propanal?
The InChIKey is ZKIPEUIKAACMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-(2,4,6-trimethylphenyl)propanal?
3-(2,4,6-trimethylphenyl)propanal has a molecular weight of 176.26 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)propanal is sourced from PubChem (CID 62604572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).