3,3,4,4,4-pentadeuteriobut-1-yne

C4H6 — CID 58066887

IUPAC3,3,4,4,4-pentadeuteriobut-1-yne
SMILES[2H]C([2H])([2H])C([2H])([2H])C#C
InChIInChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3/i2D3,4D2
InChIKeyKDKYADYSIPSCCQ-PVGOWFQYSA-N
MW59.12 g/mol
LogP1.03
Rot. Bonds1

About 3,3,4,4,4-pentadeuteriobut-1-yne

3,3,4,4,4-pentadeuteriobut-1-yne (PubChem CID 58066887) has the molecular formula C4H6 and a molecular weight of 59.12 g/mol. Its IUPAC name is 3,3,4,4,4-pentadeuteriobut-1-yne.

Molecular Properties

Compound Name3,3,4,4,4-pentadeuteriobut-1-yne
PubChem CID58066887
Molecular FormulaC4H6
Molecular Weight59.12 g/mol
Exact Mass59.08
IUPAC Name3,3,4,4,4-pentadeuteriobut-1-yne
SMILES[2H]C([2H])([2H])C([2H])([2H])C#C
InChIInChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3/i2D3,4D2
InChIKeyKDKYADYSIPSCCQ-PVGOWFQYSA-N
XLogP1.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50059.12
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentadeuteriobut-1-yne?
The IUPAC name of 3,3,4,4,4-pentadeuteriobut-1-yne (CID 58066887) is 3,3,4,4,4-pentadeuteriobut-1-yne.
What is the SMILES notation for 3,3,4,4,4-pentadeuteriobut-1-yne?
The canonical SMILES for 3,3,4,4,4-pentadeuteriobut-1-yne is [2H]C([2H])([2H])C([2H])([2H])C#C.
What is the InChIKey of 3,3,4,4,4-pentadeuteriobut-1-yne?
The InChIKey is KDKYADYSIPSCCQ-PVGOWFQYSA-N. The full InChI is InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3/i2D3,4D2.
What are the key properties of 3,3,4,4,4-pentadeuteriobut-1-yne?
3,3,4,4,4-pentadeuteriobut-1-yne has a molecular weight of 59.12 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentadeuteriobut-1-yne is sourced from PubChem (CID 58066887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).