2-oct-1-yn-3-yloxyoxane

C13H22O2 — CID 11789062

IUPAC2-oct-1-yn-3-yloxyoxane
SMILESC#CC(CCCCC)OC1CCCCO1
InChIInChI=1S/C13H22O2/c1-3-5-6-9-12(4-2)15-13-10-7-8-11-14-13/h2,12-13H,3,5-11H2,1H3
InChIKeyIKSVRFLFLHXCFK-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.11
Rot. Bonds6

About 2-oct-1-yn-3-yloxyoxane

2-oct-1-yn-3-yloxyoxane (PubChem CID 11789062) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-oct-1-yn-3-yloxyoxane.

Molecular Properties

Compound Name2-oct-1-yn-3-yloxyoxane
PubChem CID11789062
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-oct-1-yn-3-yloxyoxane
SMILESC#CC(CCCCC)OC1CCCCO1
InChIInChI=1S/C13H22O2/c1-3-5-6-9-12(4-2)15-13-10-7-8-11-14-13/h2,12-13H,3,5-11H2,1H3
InChIKeyIKSVRFLFLHXCFK-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oct-1-yn-3-yloxyoxane?
The IUPAC name of 2-oct-1-yn-3-yloxyoxane (CID 11789062) is 2-oct-1-yn-3-yloxyoxane.
What is the SMILES notation for 2-oct-1-yn-3-yloxyoxane?
The canonical SMILES for 2-oct-1-yn-3-yloxyoxane is C#CC(CCCCC)OC1CCCCO1.
What is the InChIKey of 2-oct-1-yn-3-yloxyoxane?
The InChIKey is IKSVRFLFLHXCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-6-9-12(4-2)15-13-10-7-8-11-14-13/h2,12-13H,3,5-11H2,1H3.
What are the key properties of 2-oct-1-yn-3-yloxyoxane?
2-oct-1-yn-3-yloxyoxane has a molecular weight of 210.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oct-1-yn-3-yloxyoxane is sourced from PubChem (CID 11789062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).