2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate

C12H18O6 — CID 58035922

IUPAC2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate
SMILESC=CCC(OC(=O)C(C)OC(=O)COC)C(C)=O
InChIInChI=1S/C12H18O6/c1-5-6-10(8(2)13)18-12(15)9(3)17-11(14)7-16-4/h5,9-10H,1,6-7H2,2-4H3
InChIKeyLJEUDASDGWUWMU-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.64
Rot. Bonds8

About 2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate

2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate (PubChem CID 58035922) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate.

Molecular Properties

Compound Name2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate
PubChem CID58035922
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate
SMILESC=CCC(OC(=O)C(C)OC(=O)COC)C(C)=O
InChIInChI=1S/C12H18O6/c1-5-6-10(8(2)13)18-12(15)9(3)17-11(14)7-16-4/h5,9-10H,1,6-7H2,2-4H3
InChIKeyLJEUDASDGWUWMU-UHFFFAOYSA-N
XLogP0.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate?
The IUPAC name of 2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate (CID 58035922) is 2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate.
What is the SMILES notation for 2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate?
The canonical SMILES for 2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate is C=CCC(OC(=O)C(C)OC(=O)COC)C(C)=O.
What is the InChIKey of 2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate?
The InChIKey is LJEUDASDGWUWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-6-10(8(2)13)18-12(15)9(3)17-11(14)7-16-4/h5,9-10H,1,6-7H2,2-4H3.
What are the key properties of 2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate?
2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate has a molecular weight of 258.27 g/mol, XLogP of 0.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate is sourced from PubChem (CID 58035922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).