3,4-bis(trideuteriomethoxy)benzaldehyde

C9H10O3 — CID 56933525

IUPAC3,4-bis(trideuteriomethoxy)benzaldehyde
SMILES[2H]C([2H])([2H])Oc1ccc(C=O)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3/i1D3,2D3
InChIKeyWJUFSDZVCOTFON-WFGJKAKNSA-N
MW172.21 g/mol
LogP1.52
Rot. Bonds5

About 3,4-bis(trideuteriomethoxy)benzaldehyde

3,4-bis(trideuteriomethoxy)benzaldehyde (PubChem CID 56933525) has the molecular formula C9H10O3 and a molecular weight of 172.21 g/mol. Its IUPAC name is 3,4-bis(trideuteriomethoxy)benzaldehyde.

Molecular Properties

Compound Name3,4-bis(trideuteriomethoxy)benzaldehyde
PubChem CID56933525
Molecular FormulaC9H10O3
Molecular Weight172.21 g/mol
Exact Mass172.10
IUPAC Name3,4-bis(trideuteriomethoxy)benzaldehyde
SMILES[2H]C([2H])([2H])Oc1ccc(C=O)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3/i1D3,2D3
InChIKeyWJUFSDZVCOTFON-WFGJKAKNSA-N
XLogP1.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
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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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(trideuteriomethoxy)benzaldehyde?
The IUPAC name of 3,4-bis(trideuteriomethoxy)benzaldehyde (CID 56933525) is 3,4-bis(trideuteriomethoxy)benzaldehyde.
What is the SMILES notation for 3,4-bis(trideuteriomethoxy)benzaldehyde?
The canonical SMILES for 3,4-bis(trideuteriomethoxy)benzaldehyde is [2H]C([2H])([2H])Oc1ccc(C=O)cc1OC([2H])([2H])[2H].
What is the InChIKey of 3,4-bis(trideuteriomethoxy)benzaldehyde?
The InChIKey is WJUFSDZVCOTFON-WFGJKAKNSA-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/i1D3,2D3.
What are the key properties of 3,4-bis(trideuteriomethoxy)benzaldehyde?
3,4-bis(trideuteriomethoxy)benzaldehyde has a molecular weight of 172.21 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(trideuteriomethoxy)benzaldehyde is sourced from PubChem (CID 56933525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).