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

C11H12O5 — CID 86084831

IUPAC4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid
SMILESCOc1cc(=O)oc(C)c1CC=CC(=O)O
InChIInChI=1S/C11H12O5/c1-7-8(4-3-5-10(12)13)9(15-2)6-11(14)16-7/h3,5-6H,4H2,1-2H3,(H,12,13)
InChIKeyOUSIFRGZULVWQP-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.14
Rot. Bonds4

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

4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid (PubChem CID 86084831) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid
PubChem CID86084831
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid
SMILESCOc1cc(=O)oc(C)c1CC=CC(=O)O
InChIInChI=1S/C11H12O5/c1-7-8(4-3-5-10(12)13)9(15-2)6-11(14)16-7/h3,5-6H,4H2,1-2H3,(H,12,13)
InChIKeyOUSIFRGZULVWQP-UHFFFAOYSA-N
XLogP1.14
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.14
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 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid?
The IUPAC name of 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid (CID 86084831) is 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid.
What is the SMILES notation for 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid?
The canonical SMILES for 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid is COc1cc(=O)oc(C)c1CC=CC(=O)O.
What is the InChIKey of 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid?
The InChIKey is OUSIFRGZULVWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-7-8(4-3-5-10(12)13)9(15-2)6-11(14)16-7/h3,5-6H,4H2,1-2H3,(H,12,13).
What are the key properties of 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid?
4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)but-2-enoic acid is sourced from PubChem (CID 86084831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).