3,4-dimethoxybenzaldehyde

C9H10O3 — CID 8419

IUPAC3,4-dimethoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OC
InChIInChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
InChIKeyWJUFSDZVCOTFON-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.52
Rot. Bonds3

About 3,4-dimethoxybenzaldehyde

3,4-dimethoxybenzaldehyde (PubChem CID 8419) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3,4-dimethoxybenzaldehyde.

Molecular Properties

Compound Name3,4-dimethoxybenzaldehyde
PubChem CID8419
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3,4-dimethoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OC
InChIInChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
InChIKeyWJUFSDZVCOTFON-UHFFFAOYSA-N
XLogP1.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.52
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

Vanillin
CID 1183
Vanillic Acid
CID 8468
Ethylvanillin
CID 8467
Acetovanillone
CID 2214
Veratric Acid
CID 7121
Piperonal
CID 8438
2,4,5-Trimethoxybenzaldehyde
CID 20525
Coniferaldehyde
CID 5280536
3-Phenoxybenzaldehyde
CID 38284
4'-Methoxyacetophenone
CID 7476
4-Methoxybenzaldehyde
CID 31244
Isovanillin
CID 12127

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxybenzaldehyde?
The IUPAC name of 3,4-dimethoxybenzaldehyde (CID 8419) is 3,4-dimethoxybenzaldehyde.
What is the SMILES notation for 3,4-dimethoxybenzaldehyde?
The canonical SMILES for 3,4-dimethoxybenzaldehyde is COc1ccc(C=O)cc1OC.
What is the InChIKey of 3,4-dimethoxybenzaldehyde?
The InChIKey is WJUFSDZVCOTFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3.
What are the key properties of 3,4-dimethoxybenzaldehyde?
3,4-dimethoxybenzaldehyde has a molecular weight of 166.18 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxybenzaldehyde is sourced from PubChem (CID 8419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).