3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid

C11H12O5 — CID 85144949

IUPAC3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid
SMILESCOc1cc(C=C(C)C(=O)O)oc(=O)c1C
InChIInChI=1S/C11H12O5/c1-6(10(12)13)4-8-5-9(15-3)7(2)11(14)16-8/h4-5H,1-3H3,(H,12,13)
InChIKeyVDGBGPADDGBBMF-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.44
Rot. Bonds3

About 3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid

3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid (PubChem CID 85144949) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid
PubChem CID85144949
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid
SMILESCOc1cc(C=C(C)C(=O)O)oc(=O)c1C
InChIInChI=1S/C11H12O5/c1-6(10(12)13)4-8-5-9(15-3)7(2)11(14)16-8/h4-5H,1-3H3,(H,12,13)
InChIKeyVDGBGPADDGBBMF-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 51
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-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid (CID 85144949) is 3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid is COc1cc(C=C(C)C(=O)O)oc(=O)c1C.
What is the InChIKey of 3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid?
The InChIKey is VDGBGPADDGBBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-6(10(12)13)4-8-5-9(15-3)7(2)11(14)16-8/h4-5H,1-3H3,(H,12,13).
What are the key properties of 3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid?
3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-5-methyl-6-oxopyran-2-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 85144949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).