[(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate

C13H19NO4 — CID 101491940

IUPAC[(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate
SMILESC=C(CCC/C=C/CN1CCOC1=O)OC(C)=O
InChIInChI=1S/C13H19NO4/c1-11(18-12(2)15)7-5-3-4-6-8-14-9-10-17-13(14)16/h4,6H,1,3,5,7-10H2,2H3/b6-4+
InChIKeyAXGMPJFRKNNGKD-GQCTYLIASA-N
MW253.30 g/mol
LogP2.24
Rot. Bonds7

About [(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate

[(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate (PubChem CID 101491940) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate.

Molecular Properties

Compound Name[(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate
PubChem CID101491940
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate
SMILESC=C(CCC/C=C/CN1CCOC1=O)OC(C)=O
InChIInChI=1S/C13H19NO4/c1-11(18-12(2)15)7-5-3-4-6-8-14-9-10-17-13(14)16/h4,6H,1,3,5,7-10H2,2H3/b6-4+
InChIKeyAXGMPJFRKNNGKD-GQCTYLIASA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate?
The IUPAC name of [(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate (CID 101491940) is [(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate.
What is the SMILES notation for [(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate?
The canonical SMILES for [(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate is C=C(CCC/C=C/CN1CCOC1=O)OC(C)=O.
What is the InChIKey of [(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate?
The InChIKey is AXGMPJFRKNNGKD-GQCTYLIASA-N. The full InChI is InChI=1S/C13H19NO4/c1-11(18-12(2)15)7-5-3-4-6-8-14-9-10-17-13(14)16/h4,6H,1,3,5,7-10H2,2H3/b6-4+.
What are the key properties of [(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate?
[(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate has a molecular weight of 253.30 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-8-(2-oxo-1,3-oxazolidin-3-yl)octa-1,6-dien-2-yl] acetate is sourced from PubChem (CID 101491940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).