1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene

C6H10 — CID 71310103

IUPAC1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene
SMILES[2H]C([2H])=C(C(=C([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3/i1D2,2D3,3D2,4D3
InChIKeySDJHPPZKZZWAKF-ZRKGKEHVSA-N
MW92.21 g/mol
LogP2.14
Rot. Bonds3

About 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene

1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene (PubChem CID 71310103) has the molecular formula C6H10 and a molecular weight of 92.21 g/mol. Its IUPAC name is 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene.

Molecular Properties

Compound Name1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene
PubChem CID71310103
Molecular FormulaC6H10
Molecular Weight92.21 g/mol
Exact Mass92.14
IUPAC Name1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene
SMILES[2H]C([2H])=C(C(=C([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3/i1D2,2D3,3D2,4D3
InChIKeySDJHPPZKZZWAKF-ZRKGKEHVSA-N
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.21
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene?
The IUPAC name of 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene (CID 71310103) is 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene.
What is the SMILES notation for 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene?
The canonical SMILES for 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene is [2H]C([2H])=C(C(=C([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene?
The InChIKey is SDJHPPZKZZWAKF-ZRKGKEHVSA-N. The full InChI is InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3/i1D2,2D3,3D2,4D3.
What are the key properties of 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene?
1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene has a molecular weight of 92.21 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetradeuterio-2,3-bis(trideuteriomethyl)buta-1,3-diene is sourced from PubChem (CID 71310103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).