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

C15H18O4 — CID 25187963

IUPACmethyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate
SMILESC=C1C=C(CCC(=O)OC)C(=O)OC1/C=C/C=C/C
InChIInChI=1S/C15H18O4/c1-4-5-6-7-13-11(2)10-12(15(17)19-13)8-9-14(16)18-3/h4-7,10,13H,2,8-9H2,1,3H3/b5-4+,7-6+
InChIKeyUKDFTLJGSIJPSC-YTXTXJHMSA-N
MW262.31 g/mol
LogP2.48
Rot. Bonds5

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

methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate (PubChem CID 25187963) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate
PubChem CID25187963
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate
SMILESC=C1C=C(CCC(=O)OC)C(=O)OC1/C=C/C=C/C
InChIInChI=1S/C15H18O4/c1-4-5-6-7-13-11(2)10-12(15(17)19-13)8-9-14(16)18-3/h4-7,10,13H,2,8-9H2,1,3H3/b5-4+,7-6+
InChIKeyUKDFTLJGSIJPSC-YTXTXJHMSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate?
The IUPAC name of methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate (CID 25187963) is methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate.
What is the SMILES notation for methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate?
The canonical SMILES for methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate is C=C1C=C(CCC(=O)OC)C(=O)OC1/C=C/C=C/C.
What is the InChIKey of methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate?
The InChIKey is UKDFTLJGSIJPSC-YTXTXJHMSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-5-6-7-13-11(2)10-12(15(17)19-13)8-9-14(16)18-3/h4-7,10,13H,2,8-9H2,1,3H3/b5-4+,7-6+.
What are the key properties of methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate?
methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate has a molecular weight of 262.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate is sourced from PubChem (CID 25187963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).