(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid

C12H14O5 — CID 44566949

IUPAC(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
SMILESCOC1=CC(=O)OC(/C=C/C=C/C(=O)O)C1C
InChIInChI=1S/C12H14O5/c1-8-9(5-3-4-6-11(13)14)17-12(15)7-10(8)16-2/h3-9H,1-2H3,(H,13,14)/b5-3+,6-4+
InChIKeyRYQIMODQTXAVCQ-GGWOSOGESA-N
MW238.24 g/mol
LogP1.28
Rot. Bonds4

About (2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid

(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid (PubChem CID 44566949) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
PubChem CID44566949
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
SMILESCOC1=CC(=O)OC(/C=C/C=C/C(=O)O)C1C
InChIInChI=1S/C12H14O5/c1-8-9(5-3-4-6-11(13)14)17-12(15)7-10(8)16-2/h3-9H,1-2H3,(H,13,14)/b5-3+,6-4+
InChIKeyRYQIMODQTXAVCQ-GGWOSOGESA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid (CID 44566949) is (2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid is COC1=CC(=O)OC(/C=C/C=C/C(=O)O)C1C.
What is the InChIKey of (2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid?
The InChIKey is RYQIMODQTXAVCQ-GGWOSOGESA-N. The full InChI is InChI=1S/C12H14O5/c1-8-9(5-3-4-6-11(13)14)17-12(15)7-10(8)16-2/h3-9H,1-2H3,(H,13,14)/b5-3+,6-4+.
What are the key properties of (2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid?
(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 44566949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).