2-acetyl-5-methoxy-3-methylbenzaldehyde

C11H12O3 — CID 171021754

IUPAC2-acetyl-5-methoxy-3-methylbenzaldehyde
SMILESCOc1cc(C)c(C(C)=O)c(C=O)c1
InChIInChI=1S/C11H12O3/c1-7-4-10(14-3)5-9(6-12)11(7)8(2)13/h4-6H,1-3H3
InChIKeyXKCMUWCZHFYHFM-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.02
Rot. Bonds3

About 2-acetyl-5-methoxy-3-methylbenzaldehyde

2-acetyl-5-methoxy-3-methylbenzaldehyde (PubChem CID 171021754) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-acetyl-5-methoxy-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-acetyl-5-methoxy-3-methylbenzaldehyde
PubChem CID171021754
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-acetyl-5-methoxy-3-methylbenzaldehyde
SMILESCOc1cc(C)c(C(C)=O)c(C=O)c1
InChIInChI=1S/C11H12O3/c1-7-4-10(14-3)5-9(6-12)11(7)8(2)13/h4-6H,1-3H3
InChIKeyXKCMUWCZHFYHFM-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-3-hydroxy-5-methoxybenzaldehyde
CID 176717400
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762
1-(2-fluoro-4-methoxy-6-methylphenyl)ethanone
CID 171014376
4-methoxy-2,6-dimethylbenzoyl chloride
CID 12624144
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
CID 102396426
3,5-dimethoxy-2-methylbenzaldehyde
CID 10214428
2-acetyl-3-bromo-5-ethoxybenzaldehyde
CID 171001063
2-(3,5-dimethoxybenzoyl)-3-methylbenzaldehyde
CID 140507871
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
1-(2-hydroxy-5-methoxy-3-methylphenyl)ethanone
CID 12616793

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-methoxy-3-methylbenzaldehyde?
The IUPAC name of 2-acetyl-5-methoxy-3-methylbenzaldehyde (CID 171021754) is 2-acetyl-5-methoxy-3-methylbenzaldehyde.
What is the SMILES notation for 2-acetyl-5-methoxy-3-methylbenzaldehyde?
The canonical SMILES for 2-acetyl-5-methoxy-3-methylbenzaldehyde is COc1cc(C)c(C(C)=O)c(C=O)c1.
What is the InChIKey of 2-acetyl-5-methoxy-3-methylbenzaldehyde?
The InChIKey is XKCMUWCZHFYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-4-10(14-3)5-9(6-12)11(7)8(2)13/h4-6H,1-3H3.
What are the key properties of 2-acetyl-5-methoxy-3-methylbenzaldehyde?
2-acetyl-5-methoxy-3-methylbenzaldehyde has a molecular weight of 192.21 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-methoxy-3-methylbenzaldehyde is sourced from PubChem (CID 171021754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).