[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate

C21H26O4 — CID 122184839

IUPAC[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
SMILESCCC[C@@H](CC/C=C/C=C/C#CC#C/C=C/COC(C)=O)OC(C)=O
InChIInChI=1S/C21H26O4/c1-4-16-21(25-20(3)23)17-14-12-10-8-6-5-7-9-11-13-15-18-24-19(2)22/h6,8,10,12-13,15,21H,4,14,16-18H2,1-3H3/b8-6+,12-10+,15-13+/t21-/m0/s1
InChIKeyAUQXJICIVSHEHC-OXDLZFKQSA-N
MW342.44 g/mol
LogP3.74
Rot. Bonds9

About [(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate

[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate (PubChem CID 122184839) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate.

Molecular Properties

Compound Name[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
PubChem CID122184839
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
SMILESCCC[C@@H](CC/C=C/C=C/C#CC#C/C=C/COC(C)=O)OC(C)=O
InChIInChI=1S/C21H26O4/c1-4-16-21(25-20(3)23)17-14-12-10-8-6-5-7-9-11-13-15-18-24-19(2)22/h6,8,10,12-13,15,21H,4,14,16-18H2,1-3H3/b8-6+,12-10+,15-13+/t21-/m0/s1
InChIKeyAUQXJICIVSHEHC-OXDLZFKQSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate?
The IUPAC name of [(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate (CID 122184839) is [(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate.
What is the SMILES notation for [(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate?
The canonical SMILES for [(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate is CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C/COC(C)=O)OC(C)=O.
What is the InChIKey of [(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate?
The InChIKey is AUQXJICIVSHEHC-OXDLZFKQSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-16-21(25-20(3)23)17-14-12-10-8-6-5-7-9-11-13-15-18-24-19(2)22/h6,8,10,12-13,15,21H,4,14,16-18H2,1-3H3/b8-6+,12-10+,15-13+/t21-/m0/s1.
What are the key properties of [(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate?
[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate has a molecular weight of 342.44 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate is sourced from PubChem (CID 122184839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).