3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal

C13H16O2 — CID 82469980

IUPAC3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal
SMILESCc1cc(C)c(C)c(C(=O)CC=O)c1C
InChIInChI=1S/C13H16O2/c1-8-7-9(2)11(4)13(10(8)3)12(15)5-6-14/h6-7H,5H2,1-4H3
InChIKeyTZFFJLCSRGARJJ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.69
Rot. Bonds3

About 3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal

3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal (PubChem CID 82469980) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal.

Molecular Properties

Compound Name3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal
PubChem CID82469980
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal
SMILESCc1cc(C)c(C)c(C(=O)CC=O)c1C
InChIInChI=1S/C13H16O2/c1-8-7-9(2)11(4)13(10(8)3)12(15)5-6-14/h6-7H,5H2,1-4H3
InChIKeyTZFFJLCSRGARJJ-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82283322
N-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanamide
CID 94273911
3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116915587
3-(dimethylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82116294
2-(diethylamino)-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 82051364
2-(2-methylphenyl)-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 43337311
3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 94274261
ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate
CID 24727732
3-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 24727227
3-(2-methylphenyl)-3-oxopropanal
CID 15648082
cadmium(2+);bis(2,3,5,6-tetramethylbenzoate)
CID 22604739
2-(4-ethylpiperazin-1-yl)-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 93192466

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal?
The IUPAC name of 3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal (CID 82469980) is 3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal.
What is the SMILES notation for 3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal?
The canonical SMILES for 3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal is Cc1cc(C)c(C)c(C(=O)CC=O)c1C.
What is the InChIKey of 3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal?
The InChIKey is TZFFJLCSRGARJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-7-9(2)11(4)13(10(8)3)12(15)5-6-14/h6-7H,5H2,1-4H3.
What are the key properties of 3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal?
3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal has a molecular weight of 204.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(2,3,5,6-tetramethylphenyl)propanal is sourced from PubChem (CID 82469980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).