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

C17H24O2 — CID 11777402

IUPAC8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one
SMILESCCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)CC
InChIInChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h16-17H,3-7,10,13-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyFLWGFJVPYVWJCO-DLBZAZTESA-N
MW260.38 g/mol
LogP3.49
Rot. Bonds8

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

8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one (PubChem CID 11777402) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one.

Molecular Properties

Compound Name8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one
PubChem CID11777402
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one
SMILESCCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)CC
InChIInChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h16-17H,3-7,10,13-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyFLWGFJVPYVWJCO-DLBZAZTESA-N
XLogP3.49
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', '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 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one?
The IUPAC name of 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one (CID 11777402) is 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one.
What is the SMILES notation for 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one?
The canonical SMILES for 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one is CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)CC.
What is the InChIKey of 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one?
The InChIKey is FLWGFJVPYVWJCO-DLBZAZTESA-N. The full InChI is InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h16-17H,3-7,10,13-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one?
8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one has a molecular weight of 260.38 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one is sourced from PubChem (CID 11777402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).