3-acetyl-4-methoxy-2-methylbenzaldehyde

C11H12O3 — CID 171021510

IUPAC3-acetyl-4-methoxy-2-methylbenzaldehyde
SMILESCOc1ccc(C=O)c(C)c1C(C)=O
InChIInChI=1S/C11H12O3/c1-7-9(6-12)4-5-10(14-3)11(7)8(2)13/h4-6H,1-3H3
InChIKeyWSVWUMZLYGCMCQ-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.02
Rot. Bonds3

About 3-acetyl-4-methoxy-2-methylbenzaldehyde

3-acetyl-4-methoxy-2-methylbenzaldehyde (PubChem CID 171021510) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-acetyl-4-methoxy-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-acetyl-4-methoxy-2-methylbenzaldehyde
PubChem CID171021510
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-acetyl-4-methoxy-2-methylbenzaldehyde
SMILESCOc1ccc(C=O)c(C)c1C(C)=O
InChIInChI=1S/C11H12O3/c1-7-9(6-12)4-5-10(14-3)11(7)8(2)13/h4-6H,1-3H3
InChIKeyWSVWUMZLYGCMCQ-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

3-amino-4-methoxy-2-methylbenzaldehyde
CID 150747577
1-(3-fluoro-6-methoxy-2-methylphenyl)ethanone
CID 84658391
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
CID 102396426
2-acetyl-6-iodo-3-methoxybenzaldehyde
CID 171015394
1-(6-fluoro-3-methoxy-2-methylphenyl)ethanone
CID 84658392
3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 70451593
2-acetyl-3-bromo-6-methoxybenzaldehyde
CID 171009062
2-acetyl-4-chloro-3-methoxybenzaldehyde
CID 171002186
(2-chloro-3-formyl-6-methoxyphenyl) acetate
CID 14450993
3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate
CID 23178667

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methoxy-2-methylbenzaldehyde?
The IUPAC name of 3-acetyl-4-methoxy-2-methylbenzaldehyde (CID 171021510) is 3-acetyl-4-methoxy-2-methylbenzaldehyde.
What is the SMILES notation for 3-acetyl-4-methoxy-2-methylbenzaldehyde?
The canonical SMILES for 3-acetyl-4-methoxy-2-methylbenzaldehyde is COc1ccc(C=O)c(C)c1C(C)=O.
What is the InChIKey of 3-acetyl-4-methoxy-2-methylbenzaldehyde?
The InChIKey is WSVWUMZLYGCMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-9(6-12)4-5-10(14-3)11(7)8(2)13/h4-6H,1-3H3.
What are the key properties of 3-acetyl-4-methoxy-2-methylbenzaldehyde?
3-acetyl-4-methoxy-2-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 3-acetyl-4-methoxy-2-methylbenzaldehyde is sourced from PubChem (CID 171021510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).