methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate

C15H18O6 — CID 86695811

IUPACmethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate
SMILESCCC(=O)c1c(O)cc(CCC/C=C/C(=O)OC)oc1=O
InChIInChI=1S/C15H18O6/c1-3-11(16)14-12(17)9-10(21-15(14)19)7-5-4-6-8-13(18)20-2/h6,8-9,17H,3-5,7H2,1-2H3/b8-6+
InChIKeyADFNYSKJQKVSEG-SOFGYWHQSA-N
MW294.30 g/mol
LogP1.99
Rot. Bonds7

About methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate

methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate (PubChem CID 86695811) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate
PubChem CID86695811
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namemethyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate
SMILESCCC(=O)c1c(O)cc(CCC/C=C/C(=O)OC)oc1=O
InChIInChI=1S/C15H18O6/c1-3-11(16)14-12(17)9-10(21-15(14)19)7-5-4-6-8-13(18)20-2/h6,8-9,17H,3-5,7H2,1-2H3/b8-6+
InChIKeyADFNYSKJQKVSEG-SOFGYWHQSA-N
XLogP1.99
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate?
The IUPAC name of methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate (CID 86695811) is methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate.
What is the SMILES notation for methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate?
The canonical SMILES for methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate is CCC(=O)c1c(O)cc(CCC/C=C/C(=O)OC)oc1=O.
What is the InChIKey of methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate?
The InChIKey is ADFNYSKJQKVSEG-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H18O6/c1-3-11(16)14-12(17)9-10(21-15(14)19)7-5-4-6-8-13(18)20-2/h6,8-9,17H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate?
methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate has a molecular weight of 294.30 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(4-hydroxy-6-oxo-5-propanoylpyran-2-yl)hex-2-enoate is sourced from PubChem (CID 86695811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).