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

C10H10O5 — CID 85119260

IUPAC3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(O)c(=O)oc1C)C(=O)O
InChIInChI=1S/C10H10O5/c1-5(9(12)13)3-7-4-8(11)10(14)15-6(7)2/h3-4,11H,1-2H3,(H,12,13)
InChIKeyQKBSCLLKTULFMG-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.14
Rot. Bonds2

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

3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid (PubChem CID 85119260) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid
PubChem CID85119260
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1cc(O)c(=O)oc1C)C(=O)O
InChIInChI=1S/C10H10O5/c1-5(9(12)13)3-7-4-8(11)10(14)15-6(7)2/h3-4,11H,1-2H3,(H,12,13)
InChIKeyQKBSCLLKTULFMG-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid (CID 85119260) is 3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid is CC(=Cc1cc(O)c(=O)oc1C)C(=O)O.
What is the InChIKey of 3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is QKBSCLLKTULFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-5(9(12)13)3-7-4-8(11)10(14)15-6(7)2/h3-4,11H,1-2H3,(H,12,13).
What are the key properties of 3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid?
3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-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-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 85119260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).