but-1-yne;dihydrochloride

C4H8Cl2 — CID 139754727

IUPACbut-1-yne;dihydrochloride
SMILESC#CCC.Cl.Cl
InChIInChI=1S/C4H6.2ClH/c1-3-4-2;;/h1H,4H2,2H3;2*1H
InChIKeyPDSAXJDXMNRKOC-UHFFFAOYSA-N
MW127.01 g/mol
LogP1.87
Rot. Bonds

About but-1-yne;dihydrochloride

but-1-yne;dihydrochloride (PubChem CID 139754727) has the molecular formula C4H8Cl2 and a molecular weight of 127.01 g/mol. Its IUPAC name is but-1-yne;dihydrochloride.

Molecular Properties

Compound Namebut-1-yne;dihydrochloride
PubChem CID139754727
Molecular FormulaC4H8Cl2
Molecular Weight127.01 g/mol
Exact Mass126.00
IUPAC Namebut-1-yne;dihydrochloride
SMILESC#CCC.Cl.Cl
InChIInChI=1S/C4H6.2ClH/c1-3-4-2;;/h1H,4H2,2H3;2*1H
InChIKeyPDSAXJDXMNRKOC-UHFFFAOYSA-N
XLogP1.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.01
LogP ≤ 51.87
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 but-1-yne;dihydrochloride?
The IUPAC name of but-1-yne;dihydrochloride (CID 139754727) is but-1-yne;dihydrochloride.
What is the SMILES notation for but-1-yne;dihydrochloride?
The canonical SMILES for but-1-yne;dihydrochloride is C#CCC.Cl.Cl.
What is the InChIKey of but-1-yne;dihydrochloride?
The InChIKey is PDSAXJDXMNRKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.2ClH/c1-3-4-2;;/h1H,4H2,2H3;2*1H.
What are the key properties of but-1-yne;dihydrochloride?
but-1-yne;dihydrochloride has a molecular weight of 127.01 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;dihydrochloride is sourced from PubChem (CID 139754727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).