[(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate

C19H28O3 — CID 163009915

IUPAC[(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate
SMILESCCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](CC)OC(C)=O
InChIInChI=1S/C19H28O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h17-19H,4-8,11,14-15H2,1-3H3/t17-,18+,19-/m1/s1
InChIKeyUDOFLRJQZVKUBL-CEXWTWQISA-N
MW304.43 g/mol
LogP3.85
Rot. Bonds9

About [(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate

[(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate (PubChem CID 163009915) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate
PubChem CID163009915
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate
SMILESCCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](CC)OC(C)=O
InChIInChI=1S/C19H28O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h17-19H,4-8,11,14-15H2,1-3H3/t17-,18+,19-/m1/s1
InChIKeyUDOFLRJQZVKUBL-CEXWTWQISA-N
XLogP3.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate?
The IUPAC name of [(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate (CID 163009915) is [(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate.
What is the SMILES notation for [(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate?
The canonical SMILES for [(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate is CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](CC)OC(C)=O.
What is the InChIKey of [(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate?
The InChIKey is UDOFLRJQZVKUBL-CEXWTWQISA-N. The full InChI is InChI=1S/C19H28O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h17-19H,4-8,11,14-15H2,1-3H3/t17-,18+,19-/m1/s1.
What are the key properties of [(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate?
[(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate has a molecular weight of 304.43 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate is sourced from PubChem (CID 163009915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).