3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one

C8H10O3 — CID 67762758

IUPAC3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one
SMILESCC1=CCC(=C(C)O)C(=O)O1
InChIInChI=1S/C8H10O3/c1-5-3-4-7(6(2)9)8(10)11-5/h3,9H,4H2,1-2H3
InChIKeyYAHIRBQSLOWNKB-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.67
Rot. Bonds

About 3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one

3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one (PubChem CID 67762758) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one.

Molecular Properties

Compound Name3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one
PubChem CID67762758
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one
SMILESCC1=CCC(=C(C)O)C(=O)O1
InChIInChI=1S/C8H10O3/c1-5-3-4-7(6(2)9)8(10)11-5/h3,9H,4H2,1-2H3
InChIKeyYAHIRBQSLOWNKB-UHFFFAOYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one?
The IUPAC name of 3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one (CID 67762758) is 3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one.
What is the SMILES notation for 3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one?
The canonical SMILES for 3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one is CC1=CCC(=C(C)O)C(=O)O1.
What is the InChIKey of 3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one?
The InChIKey is YAHIRBQSLOWNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-3-4-7(6(2)9)8(10)11-5/h3,9H,4H2,1-2H3.
What are the key properties of 3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one?
3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one has a molecular weight of 154.16 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethylidene)-6-methyl-4H-pyran-2-one is sourced from PubChem (CID 67762758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).