3,4,5-trimethoxybenzaldehyde

C10H12O4 — CID 6858

IUPAC3,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1OC
InChIInChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
InChIKeyOPHQOIGEOHXOGX-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.52
Rot. Bonds4

About 3,4,5-trimethoxybenzaldehyde

3,4,5-trimethoxybenzaldehyde (PubChem CID 6858) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3,4,5-trimethoxybenzaldehyde.

Molecular Properties

Compound Name3,4,5-trimethoxybenzaldehyde
PubChem CID6858
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1OC
InChIInChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
InChIKeyOPHQOIGEOHXOGX-UHFFFAOYSA-N
XLogP1.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxybenzaldehyde?
The IUPAC name of 3,4,5-trimethoxybenzaldehyde (CID 6858) is 3,4,5-trimethoxybenzaldehyde.
What is the SMILES notation for 3,4,5-trimethoxybenzaldehyde?
The canonical SMILES for 3,4,5-trimethoxybenzaldehyde is COc1cc(C=O)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxybenzaldehyde?
The InChIKey is OPHQOIGEOHXOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3.
What are the key properties of 3,4,5-trimethoxybenzaldehyde?
3,4,5-trimethoxybenzaldehyde has a molecular weight of 196.20 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxybenzaldehyde is sourced from PubChem (CID 6858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).