3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid

C10H10O5 — CID 170990094

IUPAC3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C10H10O5/c1-5(3-9(12)13)8-4-7(11)6(2)10(14)15-8/h3-4,11H,1-2H3,(H,12,13)
InChIKeyORFXDUPALYMKKE-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.14
Rot. Bonds2

About 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid

3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid (PubChem CID 170990094) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid
PubChem CID170990094
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C10H10O5/c1-5(3-9(12)13)8-4-7(11)6(2)10(14)15-8/h3-4,11H,1-2H3,(H,12,13)
InChIKeyORFXDUPALYMKKE-UHFFFAOYSA-N
XLogP1.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid?
The IUPAC name of 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid (CID 170990094) is 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid.
What is the SMILES notation for 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid?
The canonical SMILES for 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid is CC(=CC(=O)O)c1cc(O)c(C)c(=O)o1.
What is the InChIKey of 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid?
The InChIKey is ORFXDUPALYMKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-5(3-9(12)13)8-4-7(11)6(2)10(14)15-8/h3-4,11H,1-2H3,(H,12,13).
What are the key properties of 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid?
3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid has a molecular weight of 210.18 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid is sourced from PubChem (CID 170990094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).