[6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate

C12H16O5 — CID 46211126

IUPAC[6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate
SMILESC=COCCCC1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C12H16O5/c1-3-15-8-4-5-11-10(14)6-7-12(17-11)16-9(2)13/h3,6-7,11-12H,1,4-5,8H2,2H3
InChIKeyIMZNOHWQYWGSMU-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.34
Rot. Bonds6

About [6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate

[6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate (PubChem CID 46211126) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate.

Molecular Properties

Compound Name[6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate
PubChem CID46211126
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate
SMILESC=COCCCC1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C12H16O5/c1-3-15-8-4-5-11-10(14)6-7-12(17-11)16-9(2)13/h3,6-7,11-12H,1,4-5,8H2,2H3
InChIKeyIMZNOHWQYWGSMU-UHFFFAOYSA-N
XLogP1.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate?
The IUPAC name of [6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate (CID 46211126) is [6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate.
What is the SMILES notation for [6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate?
The canonical SMILES for [6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate is C=COCCCC1OC(OC(C)=O)C=CC1=O.
What is the InChIKey of [6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate?
The InChIKey is IMZNOHWQYWGSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-15-8-4-5-11-10(14)6-7-12(17-11)16-9(2)13/h3,6-7,11-12H,1,4-5,8H2,2H3.
What are the key properties of [6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate?
[6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate has a molecular weight of 240.25 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-ethenoxypropyl)-5-oxo-2H-pyran-2-yl] acetate is sourced from PubChem (CID 46211126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).