1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene

C5H8 — CID 168655223

IUPAC1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene
SMILES[2H]C([2H])=C([2H])C(=C)C([2H])[2H]
InChIInChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3/i1D2,3D2,4D
InChIKeyRRHGJUQNOFWUDK-UZEBBDCZSA-N
MW73.15 g/mol
LogP1.75
Rot. Bonds2

About 1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene

1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene (PubChem CID 168655223) has the molecular formula C5H8 and a molecular weight of 73.15 g/mol. Its IUPAC name is 1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene.

Molecular Properties

Compound Name1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene
PubChem CID168655223
Molecular FormulaC5H8
Molecular Weight73.15 g/mol
Exact Mass73.09
IUPAC Name1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene
SMILES[2H]C([2H])=C([2H])C(=C)C([2H])[2H]
InChIInChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3/i1D2,3D2,4D
InChIKeyRRHGJUQNOFWUDK-UZEBBDCZSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50073.15
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene?
The IUPAC name of 1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene (CID 168655223) is 1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene.
What is the SMILES notation for 1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene?
The canonical SMILES for 1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene is [2H]C([2H])=C([2H])C(=C)C([2H])[2H].
What is the InChIKey of 1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene?
The InChIKey is RRHGJUQNOFWUDK-UZEBBDCZSA-N. The full InChI is InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3/i1D2,3D2,4D.
What are the key properties of 1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene?
1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene has a molecular weight of 73.15 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trideuterio-3-(dideuteriomethyl)buta-1,3-diene is sourced from PubChem (CID 168655223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).