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

C11H12O5 — CID 102367304

IUPAC(E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid
SMILESCOc1cc(/C(C)=C/C(=O)O)oc(=O)c1C
InChIInChI=1S/C11H12O5/c1-6(4-10(12)13)8-5-9(15-3)7(2)11(14)16-8/h4-5H,1-3H3,(H,12,13)/b6-4+
InChIKeyOJWKRUWDYCFIHI-GQCTYLIASA-N
MW224.21 g/mol
LogP1.44
Rot. Bonds3

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

(E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid (PubChem CID 102367304) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid
PubChem CID102367304
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid
SMILESCOc1cc(/C(C)=C/C(=O)O)oc(=O)c1C
InChIInChI=1S/C11H12O5/c1-6(4-10(12)13)8-5-9(15-3)7(2)11(14)16-8/h4-5H,1-3H3,(H,12,13)/b6-4+
InChIKeyOJWKRUWDYCFIHI-GQCTYLIASA-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 (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid (CID 102367304) is (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid is COc1cc(/C(C)=C/C(=O)O)oc(=O)c1C.
What is the InChIKey of (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid?
The InChIKey is OJWKRUWDYCFIHI-GQCTYLIASA-N. The full InChI is InChI=1S/C11H12O5/c1-6(4-10(12)13)8-5-9(15-3)7(2)11(14)16-8/h4-5H,1-3H3,(H,12,13)/b6-4+.
What are the key properties of (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid?
(E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-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 (E)-3-(4-methoxy-5-methyl-6-oxopyran-2-yl)but-2-enoic acid is sourced from PubChem (CID 102367304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).