2-deuteriobut-1-en-3-yne

C4H4 — CID 56648350

IUPAC2-deuteriobut-1-en-3-yne
SMILES[2H]C(=C)C#C
InChIInChI=1S/C4H4/c1-3-4-2/h1,4H,2H2/i4D
InChIKeyWFYPICNXBKQZGB-QYKNYGDISA-N
MW53.08 g/mol
LogP0.81
Rot. Bonds

About 2-deuteriobut-1-en-3-yne

2-deuteriobut-1-en-3-yne (PubChem CID 56648350) has the molecular formula C4H4 and a molecular weight of 53.08 g/mol. Its IUPAC name is 2-deuteriobut-1-en-3-yne.

Molecular Properties

Compound Name2-deuteriobut-1-en-3-yne
PubChem CID56648350
Molecular FormulaC4H4
Molecular Weight53.08 g/mol
Exact Mass53.04
IUPAC Name2-deuteriobut-1-en-3-yne
SMILES[2H]C(=C)C#C
InChIInChI=1S/C4H4/c1-3-4-2/h1,4H,2H2/i4D
InChIKeyWFYPICNXBKQZGB-QYKNYGDISA-N
XLogP0.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50053.08
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

but-1-en-3-yne;methanol
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CID 101397745
CID 101397745
CID 6431953
CID 6431953
4-tritiobut-1-en-3-yne
CID 59971943
propane;prop-1-ene;prop-1-yne
CID 144517597
prop-2-enenitrile;prop-1-yne
CID 141109996
3-bromoprop-1-ene;3-bromoprop-1-yne
CID 18624532
1-deuteriobut-3-yn-1-one
CID 58696461
(3E,5Z)-4-fluoroocta-1,3,5-trien-7-yne
CID 89392703
ethynyl-bis(prop-2-enyl)phosphane
CID 87877973
(Z)-2-methylhex-3-en-5-yn-2-ol
CID 10701797
2-ethenylsulfanylbut-1-en-3-yne
CID 143843391

Frequently Asked Questions

What is the IUPAC name of 2-deuteriobut-1-en-3-yne?
The IUPAC name of 2-deuteriobut-1-en-3-yne (CID 56648350) is 2-deuteriobut-1-en-3-yne.
What is the SMILES notation for 2-deuteriobut-1-en-3-yne?
The canonical SMILES for 2-deuteriobut-1-en-3-yne is [2H]C(=C)C#C.
What is the InChIKey of 2-deuteriobut-1-en-3-yne?
The InChIKey is WFYPICNXBKQZGB-QYKNYGDISA-N. The full InChI is InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2/i4D.
What are the key properties of 2-deuteriobut-1-en-3-yne?
2-deuteriobut-1-en-3-yne has a molecular weight of 53.08 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriobut-1-en-3-yne is sourced from PubChem (CID 56648350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).