2,3-dideuteriobut-2-enal

C4H6O — CID 91424231

IUPAC2,3-dideuteriobut-2-enal
SMILES[2H]C(C)=C([2H])C=O
InChIInChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/i2D,3D
InChIKeyMLUCVPSAIODCQM-PBNXXWCMSA-N
MW72.10 g/mol
LogP0.76
Rot. Bonds1

About 2,3-dideuteriobut-2-enal

2,3-dideuteriobut-2-enal (PubChem CID 91424231) has the molecular formula C4H6O and a molecular weight of 72.10 g/mol. Its IUPAC name is 2,3-dideuteriobut-2-enal.

Molecular Properties

Compound Name2,3-dideuteriobut-2-enal
PubChem CID91424231
Molecular FormulaC4H6O
Molecular Weight72.10 g/mol
Exact Mass72.05
IUPAC Name2,3-dideuteriobut-2-enal
SMILES[2H]C(C)=C([2H])C=O
InChIInChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/i2D,3D
InChIKeyMLUCVPSAIODCQM-PBNXXWCMSA-N
XLogP0.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50072.10
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetaldehyde
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CID 91110025
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(Z)-2-deuterio-1-fluoroprop-1-ene
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acetaldehyde;bismuthane
CID 173068240
acetaldehyde;azane
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acetaldehyde;stibane
CID 173001465
acetaldehyde;germane
CID 173117793
acetaldehyde;gold
CID 173056569
acetaldehyde;manganese
CID 172998417
2,3-dideuteriobut-2-en-1-ol
CID 177230382
1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde
CID 158901930
1-deuterio-2-methylpropan-1-one
CID 158084519

Frequently Asked Questions

What is the IUPAC name of 2,3-dideuteriobut-2-enal?
The IUPAC name of 2,3-dideuteriobut-2-enal (CID 91424231) is 2,3-dideuteriobut-2-enal.
What is the SMILES notation for 2,3-dideuteriobut-2-enal?
The canonical SMILES for 2,3-dideuteriobut-2-enal is [2H]C(C)=C([2H])C=O.
What is the InChIKey of 2,3-dideuteriobut-2-enal?
The InChIKey is MLUCVPSAIODCQM-PBNXXWCMSA-N. The full InChI is InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/i2D,3D.
What are the key properties of 2,3-dideuteriobut-2-enal?
2,3-dideuteriobut-2-enal has a molecular weight of 72.10 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dideuteriobut-2-enal is sourced from PubChem (CID 91424231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).