3-(trideuteriomethoxy)benzaldehyde

C8H8O2 — CID 131869257

IUPAC3-(trideuteriomethoxy)benzaldehyde
SMILES[2H]C([2H])([2H])Oc1cccc(C=O)c1
InChIInChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3/i1D3
InChIKeyWMPDAIZRQDCGFH-FIBGUPNXSA-N
MW139.17 g/mol
LogP1.51
Rot. Bonds3

About 3-(trideuteriomethoxy)benzaldehyde

3-(trideuteriomethoxy)benzaldehyde (PubChem CID 131869257) has the molecular formula C8H8O2 and a molecular weight of 139.17 g/mol. Its IUPAC name is 3-(trideuteriomethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(trideuteriomethoxy)benzaldehyde
PubChem CID131869257
Molecular FormulaC8H8O2
Molecular Weight139.17 g/mol
Exact Mass139.07
IUPAC Name3-(trideuteriomethoxy)benzaldehyde
SMILES[2H]C([2H])([2H])Oc1cccc(C=O)c1
InChIInChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3/i1D3
InChIKeyWMPDAIZRQDCGFH-FIBGUPNXSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(trideuteriomethoxy)benzaldehyde?
The IUPAC name of 3-(trideuteriomethoxy)benzaldehyde (CID 131869257) is 3-(trideuteriomethoxy)benzaldehyde.
What is the SMILES notation for 3-(trideuteriomethoxy)benzaldehyde?
The canonical SMILES for 3-(trideuteriomethoxy)benzaldehyde is [2H]C([2H])([2H])Oc1cccc(C=O)c1.
What is the InChIKey of 3-(trideuteriomethoxy)benzaldehyde?
The InChIKey is WMPDAIZRQDCGFH-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3/i1D3.
What are the key properties of 3-(trideuteriomethoxy)benzaldehyde?
3-(trideuteriomethoxy)benzaldehyde has a molecular weight of 139.17 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trideuteriomethoxy)benzaldehyde is sourced from PubChem (CID 131869257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).