2,4,5-trimethoxybenzaldehyde

C10H12O4 — CID 20525

IUPAC2,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(OC)c(OC)cc1C=O
InChIInChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
InChIKeyIAJBQAYHSQIQRE-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.52
Rot. Bonds4

About 2,4,5-trimethoxybenzaldehyde

2,4,5-trimethoxybenzaldehyde (PubChem CID 20525) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2,4,5-trimethoxybenzaldehyde.

Molecular Properties

Compound Name2,4,5-trimethoxybenzaldehyde
PubChem CID20525
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(OC)c(OC)cc1C=O
InChIInChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
InChIKeyIAJBQAYHSQIQRE-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 2,4,5-trimethoxybenzaldehyde?
The IUPAC name of 2,4,5-trimethoxybenzaldehyde (CID 20525) is 2,4,5-trimethoxybenzaldehyde.
What is the SMILES notation for 2,4,5-trimethoxybenzaldehyde?
The canonical SMILES for 2,4,5-trimethoxybenzaldehyde is COc1cc(OC)c(OC)cc1C=O.
What is the InChIKey of 2,4,5-trimethoxybenzaldehyde?
The InChIKey is IAJBQAYHSQIQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3.
What are the key properties of 2,4,5-trimethoxybenzaldehyde?
2,4,5-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 2,4,5-trimethoxybenzaldehyde is sourced from PubChem (CID 20525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).