2,2,3,3,3-pentadeuteriopropanal

C3H6O — CID 56845944

IUPAC2,2,3,3,3-pentadeuteriopropanal
SMILES[2H]C([2H])([2H])C([2H])([2H])C=O
InChIInChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3/i1D3,2D2
InChIKeyNBBJYMSMWIIQGU-ZBJDZAJPSA-N
MW63.11 g/mol
LogP0.60
Rot. Bonds2

About 2,2,3,3,3-pentadeuteriopropanal

2,2,3,3,3-pentadeuteriopropanal (PubChem CID 56845944) has the molecular formula C3H6O and a molecular weight of 63.11 g/mol. Its IUPAC name is 2,2,3,3,3-pentadeuteriopropanal.

Molecular Properties

Compound Name2,2,3,3,3-pentadeuteriopropanal
PubChem CID56845944
Molecular FormulaC3H6O
Molecular Weight63.11 g/mol
Exact Mass63.07
IUPAC Name2,2,3,3,3-pentadeuteriopropanal
SMILES[2H]C([2H])([2H])C([2H])([2H])C=O
InChIInChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3/i1D3,2D2
InChIKeyNBBJYMSMWIIQGU-ZBJDZAJPSA-N
XLogP0.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50063.11
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Acetaldehyde
CID 177
Butanal
CID 261
Methylglyoxal
CID 880
Propanal
CID 527
(2H4)Acetaldehyde
CID 123124
Acetaldehyde-2,2,2-d3
CID 140625
Acetaldehyde-13C2
CID 10942333
N-Butyraldehyde-D8
CID 12198210
Propionaldehyde-2,2-d2
CID 12201346
(1-~13~C)Propanal
CID 71309167
Hydroxypropyl
CID 53627505
Propanal, 2-fluoro-
CID 11240423

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentadeuteriopropanal?
The IUPAC name of 2,2,3,3,3-pentadeuteriopropanal (CID 56845944) is 2,2,3,3,3-pentadeuteriopropanal.
What is the SMILES notation for 2,2,3,3,3-pentadeuteriopropanal?
The canonical SMILES for 2,2,3,3,3-pentadeuteriopropanal is [2H]C([2H])([2H])C([2H])([2H])C=O.
What is the InChIKey of 2,2,3,3,3-pentadeuteriopropanal?
The InChIKey is NBBJYMSMWIIQGU-ZBJDZAJPSA-N. The full InChI is InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3/i1D3,2D2.
What are the key properties of 2,2,3,3,3-pentadeuteriopropanal?
2,2,3,3,3-pentadeuteriopropanal has a molecular weight of 63.11 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentadeuteriopropanal is sourced from PubChem (CID 56845944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).