3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid

C11H12O5 — CID 85247615

IUPAC3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid
SMILESCOC(=CC(=O)O)c1c(C)oc(C)cc1=O
InChIInChI=1S/C11H12O5/c1-6-4-8(12)11(7(2)16-6)9(15-3)5-10(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyJMMYNIBVDWEZBT-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.33
Rot. Bonds3

About 3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid

3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid (PubChem CID 85247615) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid
PubChem CID85247615
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid
SMILESCOC(=CC(=O)O)c1c(C)oc(C)cc1=O
InChIInChI=1S/C11H12O5/c1-6-4-8(12)11(7(2)16-6)9(15-3)5-10(13)14/h4-5H,1-3H3,(H,13,14)
InChIKeyJMMYNIBVDWEZBT-UHFFFAOYSA-N
XLogP1.33
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid?
The IUPAC name of 3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid (CID 85247615) is 3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid?
The canonical SMILES for 3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid is COC(=CC(=O)O)c1c(C)oc(C)cc1=O.
What is the InChIKey of 3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid?
The InChIKey is JMMYNIBVDWEZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-6-4-8(12)11(7(2)16-6)9(15-3)5-10(13)14/h4-5H,1-3H3,(H,13,14).
What are the key properties of 3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid?
3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 85247615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).