5-acetyl-4-methoxy-2-methylbenzaldehyde

C11H12O3 — CID 171022024

IUPAC5-acetyl-4-methoxy-2-methylbenzaldehyde
SMILESCOc1cc(C)c(C=O)cc1C(C)=O
InChIInChI=1S/C11H12O3/c1-7-4-11(14-3)10(8(2)13)5-9(7)6-12/h4-6H,1-3H3
InChIKeyIHZBRTLVLRRURJ-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.02
Rot. Bonds3

About 5-acetyl-4-methoxy-2-methylbenzaldehyde

5-acetyl-4-methoxy-2-methylbenzaldehyde (PubChem CID 171022024) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 5-acetyl-4-methoxy-2-methylbenzaldehyde.

Molecular Properties

Compound Name5-acetyl-4-methoxy-2-methylbenzaldehyde
PubChem CID171022024
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name5-acetyl-4-methoxy-2-methylbenzaldehyde
SMILESCOc1cc(C)c(C=O)cc1C(C)=O
InChIInChI=1S/C11H12O3/c1-7-4-11(14-3)10(8(2)13)5-9(7)6-12/h4-6H,1-3H3
InChIKeyIHZBRTLVLRRURJ-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

5-acetyl-4-fluoro-2-methylbenzaldehyde
CID 171010251
5-acetyl-4-fluoro-2-methoxybenzaldehyde
CID 171009098
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
1-(3,6-dimethoxy-7-methylnaphthalen-2-yl)ethanone
CID 174193299
1-(3-methoxy-5,8-dimethylnaphthalen-2-yl)ethanone
CID 11333653
5-ethenyl-4-methoxy-2-methylbenzaldehyde
CID 167242721
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
4-acetyl-3-methoxybenzaldehyde
CID 14123550
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457
4-chloro-5-methoxy-2-methylbenzaldehyde
CID 84769512
2,4-dimethoxy-5-methylbenzaldehyde;2,4-dimethoxy-5-methylbenzoic acid
CID 162265472

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-methoxy-2-methylbenzaldehyde?
The IUPAC name of 5-acetyl-4-methoxy-2-methylbenzaldehyde (CID 171022024) is 5-acetyl-4-methoxy-2-methylbenzaldehyde.
What is the SMILES notation for 5-acetyl-4-methoxy-2-methylbenzaldehyde?
The canonical SMILES for 5-acetyl-4-methoxy-2-methylbenzaldehyde is COc1cc(C)c(C=O)cc1C(C)=O.
What is the InChIKey of 5-acetyl-4-methoxy-2-methylbenzaldehyde?
The InChIKey is IHZBRTLVLRRURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-4-11(14-3)10(8(2)13)5-9(7)6-12/h4-6H,1-3H3.
What are the key properties of 5-acetyl-4-methoxy-2-methylbenzaldehyde?
5-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 5-acetyl-4-methoxy-2-methylbenzaldehyde is sourced from PubChem (CID 171022024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).