2-acetyl-3,5-dimethylbenzaldehyde

C11H12O2 — CID 171014762

IUPAC2-acetyl-3,5-dimethylbenzaldehyde
SMILESCC(=O)c1c(C)cc(C)cc1C=O
InChIInChI=1S/C11H12O2/c1-7-4-8(2)11(9(3)13)10(5-7)6-12/h4-6H,1-3H3
InChIKeyZZOSZUMBCYXUGY-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.32
Rot. Bonds2

About 2-acetyl-3,5-dimethylbenzaldehyde

2-acetyl-3,5-dimethylbenzaldehyde (PubChem CID 171014762) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-acetyl-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name2-acetyl-3,5-dimethylbenzaldehyde
PubChem CID171014762
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name2-acetyl-3,5-dimethylbenzaldehyde
SMILESCC(=O)c1c(C)cc(C)cc1C=O
InChIInChI=1S/C11H12O2/c1-7-4-8(2)11(9(3)13)10(5-7)6-12/h4-6H,1-3H3
InChIKeyZZOSZUMBCYXUGY-UHFFFAOYSA-N
XLogP2.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
2-acetyl-5-methoxy-3-methylbenzaldehyde
CID 171021754
1-(2-hydroxy-4,6-dimethylphenyl)ethanone
CID 139057763
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245
3,5-dimethylphthalaldehyde
CID 23156924
3-acetyl-2-chloro-5-methylbenzaldehyde
CID 171003545
1-[3,6-dimethyl-2-(2,4,6-trimethylbenzoyl)phenyl]ethanone
CID 18717540
(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 54716620
methyl 2-fluoro-6-formyl-4-methylbenzoate
CID 171011352
3-acetyl-2-chloro-4-methylbenzaldehyde
CID 171003597
3-acetyl-2-fluoro-4-methylbenzaldehyde
CID 171010106
3-acetyl-2-iodo-4-methylbenzaldehyde
CID 171015402

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,5-dimethylbenzaldehyde?
The IUPAC name of 2-acetyl-3,5-dimethylbenzaldehyde (CID 171014762) is 2-acetyl-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 2-acetyl-3,5-dimethylbenzaldehyde?
The canonical SMILES for 2-acetyl-3,5-dimethylbenzaldehyde is CC(=O)c1c(C)cc(C)cc1C=O.
What is the InChIKey of 2-acetyl-3,5-dimethylbenzaldehyde?
The InChIKey is ZZOSZUMBCYXUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-7-4-8(2)11(9(3)13)10(5-7)6-12/h4-6H,1-3H3.
What are the key properties of 2-acetyl-3,5-dimethylbenzaldehyde?
2-acetyl-3,5-dimethylbenzaldehyde has a molecular weight of 176.21 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 171014762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).