3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one

C10H10O3 — CID 118187745

IUPAC3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one
SMILESC#CC[C@@H](C)c1cocc(O)c1=O
InChIInChI=1S/C10H10O3/c1-3-4-7(2)8-5-13-6-9(11)10(8)12/h1,5-7,11H,4H2,2H3/t7-/m1/s1
InChIKeyPKPMJCSKBOWYPW-SSDOTTSWSA-N
MW178.19 g/mol
LogP1.47
Rot. Bonds2

About 3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one

3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one (PubChem CID 118187745) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one
PubChem CID118187745
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one
SMILESC#CC[C@@H](C)c1cocc(O)c1=O
InChIInChI=1S/C10H10O3/c1-3-4-7(2)8-5-13-6-9(11)10(8)12/h1,5-7,11H,4H2,2H3/t7-/m1/s1
InChIKeyPKPMJCSKBOWYPW-SSDOTTSWSA-N
XLogP1.47
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one?
The IUPAC name of 3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one (CID 118187745) is 3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one?
The canonical SMILES for 3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one is C#CC[C@@H](C)c1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one?
The InChIKey is PKPMJCSKBOWYPW-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H10O3/c1-3-4-7(2)8-5-13-6-9(11)10(8)12/h1,5-7,11H,4H2,2H3/t7-/m1/s1.
What are the key properties of 3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one?
3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one has a molecular weight of 178.19 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one is sourced from PubChem (CID 118187745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).