1-deuteriobut-1-yne

C4H6 — CID 158641910

IUPAC1-deuteriobut-1-yne
SMILES[2H]C#CCC
InChIInChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3/i1D
InChIKeyKDKYADYSIPSCCQ-MICDWDOJSA-N
MW55.10 g/mol
LogP1.03
Rot. Bonds

About 1-deuteriobut-1-yne

1-deuteriobut-1-yne (PubChem CID 158641910) has the molecular formula C4H6 and a molecular weight of 55.10 g/mol. Its IUPAC name is 1-deuteriobut-1-yne.

Molecular Properties

Compound Name1-deuteriobut-1-yne
PubChem CID158641910
Molecular FormulaC4H6
Molecular Weight55.10 g/mol
Exact Mass55.05
IUPAC Name1-deuteriobut-1-yne
SMILES[2H]C#CCC
InChIInChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3/i1D
InChIKeyKDKYADYSIPSCCQ-MICDWDOJSA-N
XLogP1.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50055.10
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 1-deuteriobut-1-yne?
The IUPAC name of 1-deuteriobut-1-yne (CID 158641910) is 1-deuteriobut-1-yne.
What is the SMILES notation for 1-deuteriobut-1-yne?
The canonical SMILES for 1-deuteriobut-1-yne is [2H]C#CCC.
What is the InChIKey of 1-deuteriobut-1-yne?
The InChIKey is KDKYADYSIPSCCQ-MICDWDOJSA-N. The full InChI is InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3/i1D.
What are the key properties of 1-deuteriobut-1-yne?
1-deuteriobut-1-yne has a molecular weight of 55.10 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriobut-1-yne is sourced from PubChem (CID 158641910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).