[1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate

C19H26O4 — CID 57489663

IUPAC[1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate
SMILESC=CC(O)C#CC#CC(OC(C)=O)C1OC1CCCCCCC
InChIInChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3
InChIKeyGWHBQXMCXHWXBO-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.60
Rot. Bonds9

About [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate

[1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate (PubChem CID 57489663) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate.

Molecular Properties

Compound Name[1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate
PubChem CID57489663
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate
SMILESC=CC(O)C#CC#CC(OC(C)=O)C1OC1CCCCCCC
InChIInChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3
InChIKeyGWHBQXMCXHWXBO-UHFFFAOYSA-N
XLogP2.60
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Heptyl-2-oxiranyl)-7-octene-2,4-diyne-1,6-diol
CID 14827985
10-Acetylpanaxytriol
CID 131752729
(1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol
CID 44575260
Ciryneol A
CID 15730329
(1R,6R)-1-[(2S,3R)-3-heptyloxiran-2-yl]oct-7-en-2,4-diyne-1,6-diol
CID 132497795
[(8S,9R,10S)-10-acetyloxy-9-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
CID 14863184
[(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
CID 162877578
[(3S,8R,9R,10R)-3,8,10-trihydroxyheptadec-1-en-4,6-diyn-9-yl] acetate
CID 162916937
[(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate
CID 162921740
(1R,6R)-1-[(2R,3R)-3-heptyloxiran-2-yl]oct-7-en-2,4-diyne-1,6-diol
CID 162932209
[(8S,9S,10R)-9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
CID 163057510
[(8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate
CID 11566225

Frequently Asked Questions

What is the IUPAC name of [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate?
The IUPAC name of [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate (CID 57489663) is [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate.
What is the SMILES notation for [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate?
The canonical SMILES for [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate is C=CC(O)C#CC#CC(OC(C)=O)C1OC1CCCCCCC.
What is the InChIKey of [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate?
The InChIKey is GWHBQXMCXHWXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3.
What are the key properties of [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate?
[1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate has a molecular weight of 318.41 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diynyl] acetate is sourced from PubChem (CID 57489663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).