penta-1,4-diyn-3-ol

C5H4O — CID 11051571

IUPACpenta-1,4-diyn-3-ol
SMILESC#CC(O)C#C
InChIInChI=1S/C5H4O/c1-3-5(6)4-2/h1-2,5-6H
InChIKeyBKDYPNZJRPEUEI-UHFFFAOYSA-N
MW80.09 g/mol
LogP-0.39
Rot. Bonds

About penta-1,4-diyn-3-ol

penta-1,4-diyn-3-ol (PubChem CID 11051571) has the molecular formula C5H4O and a molecular weight of 80.09 g/mol. Its IUPAC name is penta-1,4-diyn-3-ol.

Molecular Properties

Compound Namepenta-1,4-diyn-3-ol
PubChem CID11051571
Molecular FormulaC5H4O
Molecular Weight80.09 g/mol
Exact Mass80.03
IUPAC Namepenta-1,4-diyn-3-ol
SMILESC#CC(O)C#C
InChIInChI=1S/C5H4O/c1-3-5(6)4-2/h1-2,5-6H
InChIKeyBKDYPNZJRPEUEI-UHFFFAOYSA-N
XLogP-0.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.09
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 penta-1,4-diyn-3-ol?
The IUPAC name of penta-1,4-diyn-3-ol (CID 11051571) is penta-1,4-diyn-3-ol.
What is the SMILES notation for penta-1,4-diyn-3-ol?
The canonical SMILES for penta-1,4-diyn-3-ol is C#CC(O)C#C.
What is the InChIKey of penta-1,4-diyn-3-ol?
The InChIKey is BKDYPNZJRPEUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O/c1-3-5(6)4-2/h1-2,5-6H.
What are the key properties of penta-1,4-diyn-3-ol?
penta-1,4-diyn-3-ol has a molecular weight of 80.09 g/mol, XLogP of -0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-diyn-3-ol is sourced from PubChem (CID 11051571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).