2,2,3-trideuterio-3-methylbutanal

C5H10O — CID 162704734

IUPAC2,2,3-trideuterio-3-methylbutanal
SMILES[2H]C(C)(C)C([2H])([2H])C=O
InChIInChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3/i3D2,5D
InChIKeyYGHRJJRRZDOVPD-MSYDVTBWSA-N
MW89.15 g/mol
LogP1.23
Rot. Bonds2

About 2,2,3-trideuterio-3-methylbutanal

2,2,3-trideuterio-3-methylbutanal (PubChem CID 162704734) has the molecular formula C5H10O and a molecular weight of 89.15 g/mol. Its IUPAC name is 2,2,3-trideuterio-3-methylbutanal.

Molecular Properties

Compound Name2,2,3-trideuterio-3-methylbutanal
PubChem CID162704734
Molecular FormulaC5H10O
Molecular Weight89.15 g/mol
Exact Mass89.09
IUPAC Name2,2,3-trideuterio-3-methylbutanal
SMILES[2H]C(C)(C)C([2H])([2H])C=O
InChIInChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3/i3D2,5D
InChIKeyYGHRJJRRZDOVPD-MSYDVTBWSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.15
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trideuterio-3-methylbutanal?
The IUPAC name of 2,2,3-trideuterio-3-methylbutanal (CID 162704734) is 2,2,3-trideuterio-3-methylbutanal.
What is the SMILES notation for 2,2,3-trideuterio-3-methylbutanal?
The canonical SMILES for 2,2,3-trideuterio-3-methylbutanal is [2H]C(C)(C)C([2H])([2H])C=O.
What is the InChIKey of 2,2,3-trideuterio-3-methylbutanal?
The InChIKey is YGHRJJRRZDOVPD-MSYDVTBWSA-N. The full InChI is InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3/i3D2,5D.
What are the key properties of 2,2,3-trideuterio-3-methylbutanal?
2,2,3-trideuterio-3-methylbutanal has a molecular weight of 89.15 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trideuterio-3-methylbutanal is sourced from PubChem (CID 162704734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).