4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal

C5H8O — CID 10796702

IUPAC4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal
SMILES[2H]C([2H])([2H])C(=CC=O)C([2H])([2H])[2H]
InChIInChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3/i1D3,2D3
InChIKeySEPQTYODOKLVSB-WFGJKAKNSA-N
MW90.15 g/mol
LogP1.15
Rot. Bonds3

About 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal

4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal (PubChem CID 10796702) has the molecular formula C5H8O and a molecular weight of 90.15 g/mol. Its IUPAC name is 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal.

Molecular Properties

Compound Name4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal
PubChem CID10796702
Molecular FormulaC5H8O
Molecular Weight90.15 g/mol
Exact Mass90.10
IUPAC Name4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal
SMILES[2H]C([2H])([2H])C(=CC=O)C([2H])([2H])[2H]
InChIInChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3/i1D3,2D3
InChIKeySEPQTYODOKLVSB-WFGJKAKNSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.15
LogP ≤ 51.15
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

3-Methyl-2-butenal
CID 61020
trans-2-Methyl-2-butenal
CID 5321950
2-Methyl-2-butenal
CID 10336
Npc269442
CID 6028462
(2Z)-3,7-dimethylocta-2,6-dien-4-ynal
CID 643814
2-Pentenal, 3-methyl-
CID 94268
3,7-Dimethylocta-2,6-dien-4-ynal
CID 78201245
2-Methyl-2-butenedial
CID 53436345
2,3-Dimethyl-but-2-enal
CID 11018812
(2E)-5-methyl-2,4-hexadienal
CID 11829387
4-Methylpenta-2,3-dienal
CID 12542096
2-Methylbut-2-ene-1,4-dial
CID 22791133

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal?
The IUPAC name of 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal (CID 10796702) is 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal.
What is the SMILES notation for 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal?
The canonical SMILES for 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal is [2H]C([2H])([2H])C(=CC=O)C([2H])([2H])[2H].
What is the InChIKey of 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal?
The InChIKey is SEPQTYODOKLVSB-WFGJKAKNSA-N. The full InChI is InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3/i1D3,2D3.
What are the key properties of 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal?
4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal has a molecular weight of 90.15 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enal is sourced from PubChem (CID 10796702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).