8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one

C17H24O2 — CID 73097188

IUPAC8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one
SMILESCCCCCCCC1OC1CC#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
InChIKeyFLWGFJVPYVWJCO-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.49
Rot. Bonds8

About 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one

8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one (PubChem CID 73097188) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one.

Molecular Properties

Compound Name8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one
PubChem CID73097188
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one
SMILESCCCCCCCC1OC1CC#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
InChIKeyFLWGFJVPYVWJCO-UHFFFAOYSA-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'}

Analyze 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one with MolForge

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Related Compounds

Panaquinquecol 7
CID 9970687
Ginsenoyne G
CID 15725813
4,6-Octadiyn-3-one, 8-[(2R,3S)-3-heptyloxiranyl]-
CID 11777402
8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate
CID 101618813
8-(3-Heptyloxiran-2-yl)-1-methoxyocta-4,6-diyn-3-one
CID 78063498
[(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl] acetate
CID 163009915
(2R,3S)-2-ethynyl-3-tridecyloxirane
CID 15524372
(2S,3S)-2-ethynyl-3-tridecyloxirane
CID 11807096
(2R,3S)-2-oct-2-ynyl-3-undecyloxirane
CID 11001284
(2R,3R)-2-oct-2-ynyl-3-undecyloxirane
CID 13391083
8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one
CID 71367524
(2S,3R)-2-octa-2,5-diynyl-3-undecyloxirane
CID 13391079

Frequently Asked Questions

What is the IUPAC name of 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one?
The IUPAC name of 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one (CID 73097188) is 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one.
What is the SMILES notation for 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one?
The canonical SMILES for 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one is CCCCCCCC1OC1CC#CC#CC(=O)CC.
What is the InChIKey of 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one?
The InChIKey is FLWGFJVPYVWJCO-UHFFFAOYSA-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.
What are the key properties of 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one?
8-(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-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-one is sourced from PubChem (CID 73097188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).