3-ethylocta-1,4-diyne

C10H14 — CID 22024067

IUPAC3-ethylocta-1,4-diyne
SMILESC#CC(C#CCCC)CC
InChIInChI=1S/C10H14/c1-4-7-8-9-10(5-2)6-3/h2,10H,4,6-7H2,1,3H3
InChIKeyQWBZYLYBMUNZRV-UHFFFAOYSA-N
MW134.22 g/mol
LogP2.45
Rot. Bonds2

About 3-ethylocta-1,4-diyne

3-ethylocta-1,4-diyne (PubChem CID 22024067) has the molecular formula C10H14 and a molecular weight of 134.22 g/mol. Its IUPAC name is 3-ethylocta-1,4-diyne.

Molecular Properties

Compound Name3-ethylocta-1,4-diyne
PubChem CID22024067
Molecular FormulaC10H14
Molecular Weight134.22 g/mol
Exact Mass134.11
IUPAC Name3-ethylocta-1,4-diyne
SMILESC#CC(C#CCCC)CC
InChIInChI=1S/C10H14/c1-4-7-8-9-10(5-2)6-3/h2,10H,4,6-7H2,1,3H3
InChIKeyQWBZYLYBMUNZRV-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylocta-1,4-diyne?
The IUPAC name of 3-ethylocta-1,4-diyne (CID 22024067) is 3-ethylocta-1,4-diyne.
What is the SMILES notation for 3-ethylocta-1,4-diyne?
The canonical SMILES for 3-ethylocta-1,4-diyne is C#CC(C#CCCC)CC.
What is the InChIKey of 3-ethylocta-1,4-diyne?
The InChIKey is QWBZYLYBMUNZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14/c1-4-7-8-9-10(5-2)6-3/h2,10H,4,6-7H2,1,3H3.
What are the key properties of 3-ethylocta-1,4-diyne?
3-ethylocta-1,4-diyne has a molecular weight of 134.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylocta-1,4-diyne is sourced from PubChem (CID 22024067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).