1,1,4,4-tetradeuteriobuta-1,3-diene

C4H6 — CID 517868

IUPAC1,1,4,4-tetradeuteriobuta-1,3-diene
SMILES[2H]C([2H])=CC=C([2H])[2H]
InChIInChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2/i1D2,2D2
InChIKeyKAKZBPTYRLMSJV-LNLMKGTHSA-N
MW58.12 g/mol
LogP1.36
Rot. Bonds1

About 1,1,4,4-tetradeuteriobuta-1,3-diene

1,1,4,4-tetradeuteriobuta-1,3-diene (PubChem CID 517868) has the molecular formula C4H6 and a molecular weight of 58.12 g/mol. Its IUPAC name is 1,1,4,4-tetradeuteriobuta-1,3-diene.

Molecular Properties

Compound Name1,1,4,4-tetradeuteriobuta-1,3-diene
PubChem CID517868
Molecular FormulaC4H6
Molecular Weight58.12 g/mol
Exact Mass58.07
IUPAC Name1,1,4,4-tetradeuteriobuta-1,3-diene
SMILES[2H]C([2H])=CC=C([2H])[2H]
InChIInChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2/i1D2,2D2
InChIKeyKAKZBPTYRLMSJV-LNLMKGTHSA-N
XLogP1.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50058.12
LogP ≤ 51.36
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 1,1,4,4-tetradeuteriobuta-1,3-diene?
The IUPAC name of 1,1,4,4-tetradeuteriobuta-1,3-diene (CID 517868) is 1,1,4,4-tetradeuteriobuta-1,3-diene.
What is the SMILES notation for 1,1,4,4-tetradeuteriobuta-1,3-diene?
The canonical SMILES for 1,1,4,4-tetradeuteriobuta-1,3-diene is [2H]C([2H])=CC=C([2H])[2H].
What is the InChIKey of 1,1,4,4-tetradeuteriobuta-1,3-diene?
The InChIKey is KAKZBPTYRLMSJV-LNLMKGTHSA-N. The full InChI is InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2/i1D2,2D2.
What are the key properties of 1,1,4,4-tetradeuteriobuta-1,3-diene?
1,1,4,4-tetradeuteriobuta-1,3-diene has a molecular weight of 58.12 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetradeuteriobuta-1,3-diene is sourced from PubChem (CID 517868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).