3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid

C14H16O4 — CID 70691304

IUPAC3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid
SMILESC=C1C=C(CCC(=O)O)C(=O)OC1/C=C/C=CC
InChIInChI=1S/C14H16O4/c1-3-4-5-6-12-10(2)9-11(14(17)18-12)7-8-13(15)16/h3-6,9,12H,2,7-8H2,1H3,(H,15,16)/b4-3?,6-5+
InChIKeyXMBYWWHLSMXSPA-DSSYRYGXSA-N
MW248.28 g/mol
LogP2.39
Rot. Bonds5

About 3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid

3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid (PubChem CID 70691304) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid
PubChem CID70691304
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid
SMILESC=C1C=C(CCC(=O)O)C(=O)OC1/C=C/C=CC
InChIInChI=1S/C14H16O4/c1-3-4-5-6-12-10(2)9-11(14(17)18-12)7-8-13(15)16/h3-6,9,12H,2,7-8H2,1H3,(H,15,16)/b4-3?,6-5+
InChIKeyXMBYWWHLSMXSPA-DSSYRYGXSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid?
The IUPAC name of 3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid (CID 70691304) is 3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid is C=C1C=C(CCC(=O)O)C(=O)OC1/C=C/C=CC.
What is the InChIKey of 3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid?
The InChIKey is XMBYWWHLSMXSPA-DSSYRYGXSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-4-5-6-12-10(2)9-11(14(17)18-12)7-8-13(15)16/h3-6,9,12H,2,7-8H2,1H3,(H,15,16)/b4-3?,6-5+.
What are the key properties of 3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid?
3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid is sourced from PubChem (CID 70691304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).