pent-4-yne-1,3-diol

C5H8O2 — CID 46910264

IUPACpent-4-yne-1,3-diol
SMILESC#CC(O)CCO
InChIInChI=1S/C5H8O2/c1-2-5(7)3-4-6/h1,5-7H,3-4H2
InChIKeyXFNOPHWHXYKKTN-UHFFFAOYSA-N
MW100.12 g/mol
LogP-0.64
Rot. Bonds2

About pent-4-yne-1,3-diol

pent-4-yne-1,3-diol (PubChem CID 46910264) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is pent-4-yne-1,3-diol.

Molecular Properties

Compound Namepent-4-yne-1,3-diol
PubChem CID46910264
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Namepent-4-yne-1,3-diol
SMILESC#CC(O)CCO
InChIInChI=1S/C5H8O2/c1-2-5(7)3-4-6/h1,5-7H,3-4H2
InChIKeyXFNOPHWHXYKKTN-UHFFFAOYSA-N
XLogP-0.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 pent-4-yne-1,3-diol?
The IUPAC name of pent-4-yne-1,3-diol (CID 46910264) is pent-4-yne-1,3-diol.
What is the SMILES notation for pent-4-yne-1,3-diol?
The canonical SMILES for pent-4-yne-1,3-diol is C#CC(O)CCO.
What is the InChIKey of pent-4-yne-1,3-diol?
The InChIKey is XFNOPHWHXYKKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-2-5(7)3-4-6/h1,5-7H,3-4H2.
What are the key properties of pent-4-yne-1,3-diol?
pent-4-yne-1,3-diol has a molecular weight of 100.12 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-yne-1,3-diol is sourced from PubChem (CID 46910264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).